4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C28H28ClN5O2S — CID 50764050

IUPAC4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccncc32)cc1
InChIInChI=1S/C28H28ClN5O2S/c29-23-10-6-21(7-11-23)19-37-28-32-24-12-14-30-17-25(24)34(28)18-20-4-8-22(9-5-20)27(36)31-13-2-16-33-15-1-3-26(33)35/h4-12,14,17H,1-3,13,15-16,18-19H2,(H,31,36)
InChIKeyNWFZZBVJOIZBQM-UHFFFAOYSA-N
MW534.09 g/mol
LogP5.17
Rot. Bonds10

About 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 50764050) has the molecular formula C28H28ClN5O2S and a molecular weight of 534.09 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID50764050
Molecular FormulaC28H28ClN5O2S
Molecular Weight534.09 g/mol
Exact Mass533.17
IUPAC Name4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccncc32)cc1
InChIInChI=1S/C28H28ClN5O2S/c29-23-10-6-21(7-11-23)19-37-28-32-24-12-14-30-17-25(24)34(28)18-20-4-8-22(9-5-20)27(36)31-13-2-16-33-15-1-3-26(33)35/h4-12,14,17H,1-3,13,15-16,18-19H2,(H,31,36)
InChIKeyNWFZZBVJOIZBQM-UHFFFAOYSA-N
XLogP5.17
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.09
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide
CID 50764041
N-butan-2-yl-4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288177
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887226
N-(3-ethoxypropyl)-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288293
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 92865745
N-cyclopentyl-4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 15945519
N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288313
N-[2-(diethylamino)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891183
4-[(2-benzylsulfanylimidazo[4,5-c]pyridin-3-yl)methyl]-N-butan-2-ylbenzamide
CID 20891147
4-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 18161251
[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20891018
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 50764050) is 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is O=C(NCCCN1CCCC1=O)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccncc32)cc1.
What is the InChIKey of 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is NWFZZBVJOIZBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2S/c29-23-10-6-21(7-11-23)19-37-28-32-24-12-14-30-17-25(24)34(28)18-20-4-8-22(9-5-20)27(36)31-13-2-16-33-15-1-3-26(33)35/h4-12,14,17H,1-3,13,15-16,18-19H2,(H,31,36).
What are the key properties of 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 534.09 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 50764050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).