2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H17N5OS — CID 17453637

IUPAC2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CN2CCCC2c2nc3ccccc3s2)nc2ccccn12
InChIInChI=1S/C18H17N5OS/c24-18-22-11-4-3-9-16(22)20-23(18)12-21-10-5-7-14(21)17-19-13-6-1-2-8-15(13)25-17/h1-4,6,8-9,11,14H,5,7,10,12H2
InChIKeyZSRBEIBCMRZCOJ-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.90
Rot. Bonds3

About 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 17453637) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID17453637
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CN2CCCC2c2nc3ccccc3s2)nc2ccccn12
InChIInChI=1S/C18H17N5OS/c24-18-22-11-4-3-9-16(22)20-23(18)12-21-10-5-7-14(21)17-19-13-6-1-2-8-15(13)25-17/h1-4,6,8-9,11,14H,5,7,10,12H2
InChIKeyZSRBEIBCMRZCOJ-UHFFFAOYSA-N
XLogP2.90
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 94553805
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9244294
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9244285
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9330458
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31475426
3-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31475425
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 17453637) is 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CN2CCCC2c2nc3ccccc3s2)nc2ccccn12.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZSRBEIBCMRZCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c24-18-22-11-4-3-9-16(22)20-23(18)12-21-10-5-7-14(21)17-19-13-6-1-2-8-15(13)25-17/h1-4,6,8-9,11,14H,5,7,10,12H2.
What are the key properties of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 351.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 17453637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).