[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C26H26N4OS — CID 20891018

IUPAC[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Cn2c(SCc3ccc(C(=O)N4CCCC4)cc3)nc3ccncc32)cc1
InChIInChI=1S/C26H26N4OS/c1-19-4-6-20(7-5-19)17-30-24-16-27-13-12-23(24)28-26(30)32-18-21-8-10-22(11-9-21)25(31)29-14-2-3-15-29/h4-13,16H,2-3,14-15,17-18H2,1H3
InChIKeyJYIQDTJFWGZQDE-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.32
Rot. Bonds6

About [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 20891018) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID20891018
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Cn2c(SCc3ccc(C(=O)N4CCCC4)cc3)nc3ccncc32)cc1
InChIInChI=1S/C26H26N4OS/c1-19-4-6-20(7-5-19)17-30-24-16-27-13-12-23(24)28-26(30)32-18-21-8-10-22(11-9-21)25(31)29-14-2-3-15-29/h4-13,16H,2-3,14-15,17-18H2,1H3
InChIKeyJYIQDTJFWGZQDE-UHFFFAOYSA-N
XLogP5.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272
azepan-1-yl-[4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 46288212
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 92668545
N-[2-(diethylamino)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891183
methyl 4-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzoate
CID 20887072
(3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone
CID 20887175
2,3-dihydroindol-1-yl-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 46288215
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
CID 20890635
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890588
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
N-benzyl-4-[(3-benzylimidazo[4,5-c]pyridin-2-yl)sulfanylmethyl]-N-methylbenzamide
CID 6625399
2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
CID 6623439

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 20891018) is [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(Cn2c(SCc3ccc(C(=O)N4CCCC4)cc3)nc3ccncc32)cc1.
What is the InChIKey of [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is JYIQDTJFWGZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-19-4-6-20(7-5-19)17-30-24-16-27-13-12-23(24)28-26(30)32-18-21-8-10-22(11-9-21)25(31)29-14-2-3-15-29/h4-13,16H,2-3,14-15,17-18H2,1H3.
What are the key properties of [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 442.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20891018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).