2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide

C23H28N4OS2 — CID 22582732

IUPAC2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)CSCc2nc3cccnc3n2C2CCCCC2)cc1
InChIInChI=1S/C23H28N4OS2/c1-29-19-11-9-17(10-12-19)14-25-22(28)16-30-15-21-26-20-8-5-13-24-23(20)27(21)18-6-3-2-4-7-18/h5,8-13,18H,2-4,6-7,14-16H2,1H3,(H,25,28)
InChIKeyGRLSSZBGEKOGBH-UHFFFAOYSA-N
MW440.64 g/mol
LogP5.21
Rot. Bonds8

About 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 22582732) has the molecular formula C23H28N4OS2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID22582732
Molecular FormulaC23H28N4OS2
Molecular Weight440.64 g/mol
Exact Mass440.17
IUPAC Name2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)CSCc2nc3cccnc3n2C2CCCCC2)cc1
InChIInChI=1S/C23H28N4OS2/c1-29-19-11-9-17(10-12-19)14-25-22(28)16-30-15-21-26-20-8-5-13-24-23(20)27(21)18-6-3-2-4-7-18/h5,8-13,18H,2-4,6-7,14-16H2,1H3,(H,25,28)
InChIKeyGRLSSZBGEKOGBH-UHFFFAOYSA-N
XLogP5.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 46360261
2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-(3-methylbutyl)acetamide
CID 46360260
2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 46344109
2-(3-cyclohexyl-2-oxoimidazo[4,5-b]pyridin-1-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 71841276
1-cyclohexyl-3-[2-(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)ethyl]urea
CID 46331537
(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methanamine
CID 82474489
1-[2-(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(2-phenylethyl)urea
CID 46331527
N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-N-methylacetamide
CID 18734143
1-[2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(2-methylphenyl)urea
CID 50788040
1-[2-(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 46331528
2-(3-cycloheptylimidazo[4,5-b]pyridin-2-yl)ethanamine
CID 82483690
2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanyl-N-cyclopentylacetamide
CID 3214157

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 22582732) is 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CNC(=O)CSCc2nc3cccnc3n2C2CCCCC2)cc1.
What is the InChIKey of 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is GRLSSZBGEKOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS2/c1-29-19-11-9-17(10-12-19)14-25-22(28)16-30-15-21-26-20-8-5-13-24-23(20)27(21)18-6-3-2-4-7-18/h5,8-13,18H,2-4,6-7,14-16H2,1H3,(H,25,28).
What are the key properties of 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 440.64 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 22582732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).