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

C27H30N4OS — CID 20891224

IUPACN-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCc1cccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCCC(C)C)cc2)c1
InChIInChI=1S/C27H30N4OS/c1-19(2)11-14-29-26(32)23-9-7-21(8-10-23)17-31-25-16-28-13-12-24(25)30-27(31)33-18-22-6-4-5-20(3)15-22/h4-10,12-13,15-16,19H,11,14,17-18H2,1-3H3,(H,29,32)
InChIKeyBMZBNFLUNVPZBG-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.86
Rot. Bonds9

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

N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (PubChem CID 20891224) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
PubChem CID20891224
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC NameN-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCc1cccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCCC(C)C)cc2)c1
InChIInChI=1S/C27H30N4OS/c1-19(2)11-14-29-26(32)23-9-7-21(8-10-23)17-31-25-16-28-13-12-24(25)30-27(31)33-18-22-6-4-5-20(3)15-22/h4-10,12-13,15-16,19H,11,14,17-18H2,1-3H3,(H,29,32)
InChIKeyBMZBNFLUNVPZBG-UHFFFAOYSA-N
XLogP5.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
N-(furan-2-ylmethyl)-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891000
N-[2-(diethylamino)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891183
2-[(3-chlorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890877
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282
4-[(2-benzylsulfanylimidazo[4,5-c]pyridin-3-yl)methyl]-N-butan-2-ylbenzamide
CID 20891147
4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 20891082
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
N-[(5-methylfuran-2-yl)methyl]-4-[[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288304

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (CID 20891224) is N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is Cc1cccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCCC(C)C)cc2)c1.
What is the InChIKey of N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The InChIKey is BMZBNFLUNVPZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-19(2)11-14-29-26(32)23-9-7-21(8-10-23)17-31-25-16-28-13-12-24(25)30-27(31)33-18-22-6-4-5-20(3)15-22/h4-10,12-13,15-16,19H,11,14,17-18H2,1-3H3,(H,29,32).
What are the key properties of N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide has a molecular weight of 458.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 20891224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).