2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone

C20H22N4OS — CID 6623439

IUPAC2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(CSc2nc3ccncc3n2CC(=O)N2CCCC2)c1
InChIInChI=1S/C20H22N4OS/c1-15-5-4-6-16(11-15)14-26-20-22-17-7-8-21-12-18(17)24(20)13-19(25)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13-14H2,1H3
InChIKeyGUAFGBLGCJPUEV-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone

2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 6623439) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID6623439
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(CSc2nc3ccncc3n2CC(=O)N2CCCC2)c1
InChIInChI=1S/C20H22N4OS/c1-15-5-4-6-16(11-15)14-26-20-22-17-7-8-21-12-18(17)24(20)13-19(25)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13-14H2,1H3
InChIKeyGUAFGBLGCJPUEV-UHFFFAOYSA-N
XLogP3.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
CID 20890635
N-(3-fluorophenyl)-2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]acetamide
CID 20890530
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
2-[(3-chlorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890877
[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20891018
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891224
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
3-[(3-methylphenyl)methyl]-2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridine
CID 20890837
[4-[(3-methylphenyl)methylsulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 163736264
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone (CID 6623439) is 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone is Cc1cccc(CSc2nc3ccncc3n2CC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is GUAFGBLGCJPUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-15-5-4-6-16(11-15)14-26-20-22-17-7-8-21-12-18(17)24(20)13-19(25)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13-14H2,1H3.
What are the key properties of 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone?
2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 366.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 6623439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).