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

C31H30N4OS — CID 20886971

IUPACN-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
SMILESCCc1ccc(CNC(=O)c2ccc(CSc3nc4ccncc4n3Cc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C31H30N4OS/c1-3-23-7-9-24(10-8-23)18-33-30(36)27-13-11-25(12-14-27)21-37-31-34-28-15-16-32-19-29(28)35(31)20-26-6-4-5-22(2)17-26/h4-17,19H,3,18,20-21H2,1-2H3,(H,33,36)
InChIKeyDPWNEYJBSSMNNT-UHFFFAOYSA-N
MW506.68 g/mol
LogP6.57
Rot. Bonds9

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

N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide (PubChem CID 20886971) has the molecular formula C31H30N4OS and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
PubChem CID20886971
Molecular FormulaC31H30N4OS
Molecular Weight506.68 g/mol
Exact Mass506.21
IUPAC NameN-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
SMILESCCc1ccc(CNC(=O)c2ccc(CSc3nc4ccncc4n3Cc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C31H30N4OS/c1-3-23-7-9-24(10-8-23)18-33-30(36)27-13-11-25(12-14-27)21-37-31-34-28-15-16-32-19-29(28)35(31)20-26-6-4-5-22(2)17-26/h4-17,19H,3,18,20-21H2,1-2H3,(H,33,36)
InChIKeyDPWNEYJBSSMNNT-UHFFFAOYSA-N
XLogP6.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
N-(furan-2-ylmethyl)-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891000
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
N-(3-methylbutyl)-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891224
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288341
N-(furan-2-ylmethyl)-4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891081
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid
CID 146051877
N-[2-(diethylamino)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891183
4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 20891082

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide (CID 20886971) is N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide is CCc1ccc(CNC(=O)c2ccc(CSc3nc4ccncc4n3Cc3cccc(C)c3)cc2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is DPWNEYJBSSMNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4OS/c1-3-23-7-9-24(10-8-23)18-33-30(36)27-13-11-25(12-14-27)21-37-31-34-28-15-16-32-19-29(28)35(31)20-26-6-4-5-22(2)17-26/h4-17,19H,3,18,20-21H2,1-2H3,(H,33,36).
What are the key properties of N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide?
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 506.68 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 20886971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).