Summary

IMPPAT Phytochemical identifier: IMPHY016774

Phytochemical name: 2-Ethyl-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium-5-one

Synonymous chemical names:
nif

External chemical identifiers:
CID:40514740

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Chemical structure information

SMILES:
CCc1nn2c(s1)[nH+]c(cc2=O)N1CCNCC1

InChI:
InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3/p+1

InChIKey:
WUYNDJNASMITGA-UHFFFAOYSA-O

DeepSMILES:
CCcnncs5)[nH+]ccc6=O)))NCCNCC6

Functional groups:
CNC, c=O, cN(C)C, c[nH+]c, cnn(c)c, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(N2CCNCC2)[nH+]c2scnn12

Scaffold Graph/Node level:
OC1CC(N2CCNCC2)NC2SCNN12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazinanes

ClassyFire Subclass: Piperazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP-Likeness score: -1.311

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Chemical structure download