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

C26H27ClN4O2S — CID 50764041

IUPAC4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccncc32)cc1
InChIInChI=1S/C26H27ClN4O2S/c1-2-33-15-3-13-29-25(32)21-8-4-19(5-9-21)17-31-24-16-28-14-12-23(24)30-26(31)34-18-20-6-10-22(27)11-7-20/h4-12,14,16H,2-3,13,15,17-18H2,1H3,(H,29,32)
InChIKeyCAGYWAONRYNDIP-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.58
Rot. Bonds11

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

4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide (PubChem CID 50764041) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide
PubChem CID50764041
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1ccc(Cn2c(SCc3ccc(Cl)cc3)nc3ccncc32)cc1
InChIInChI=1S/C26H27ClN4O2S/c1-2-33-15-3-13-29-25(32)21-8-4-19(5-9-21)17-31-24-16-28-14-12-23(24)30-26(31)34-18-20-6-10-22(27)11-7-20/h4-12,14,16H,2-3,13,15,17-18H2,1H3,(H,29,32)
InChIKeyCAGYWAONRYNDIP-UHFFFAOYSA-N
XLogP5.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.58
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

N-(3-ethoxypropyl)-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288293
N-butan-2-yl-4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288177
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50764050
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
N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288341
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 92865745
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50764056
N-[(2-chlorophenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288182
methyl 4-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzoate
CID 20887072
4-[(2-benzylsulfanylimidazo[4,5-c]pyridin-3-yl)methyl]-N-butan-2-ylbenzamide
CID 20891147

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide (CID 50764041) is 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=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-ethoxypropyl)benzamide?
The InChIKey is CAGYWAONRYNDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-2-33-15-3-13-29-25(32)21-8-4-19(5-9-21)17-31-24-16-28-14-12-23(24)30-26(31)34-18-20-6-10-22(27)11-7-20/h4-12,14,16H,2-3,13,15,17-18H2,1H3,(H,29,32).
What are the key properties of 4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide?
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide has a molecular weight of 495.05 g/mol, XLogP of 5.58, 11 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-ethoxypropyl)benzamide is sourced from PubChem (CID 50764041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).