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

C31H30N4O3S — CID 46288341

IUPACN-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(Cn3c(SCc4ccc(OC)cc4)nc4ccncc43)cc2)cc1
InChIInChI=1S/C31H30N4O3S/c1-3-38-27-14-6-22(7-15-27)18-33-30(36)25-10-4-23(5-11-25)20-35-29-19-32-17-16-28(29)34-31(35)39-21-24-8-12-26(37-2)13-9-24/h4-17,19H,3,18,20-21H2,1-2H3,(H,33,36)
InChIKeyBEJNVDVLAHIHGD-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.11
Rot. Bonds11

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

N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (PubChem CID 46288341) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
PubChem CID46288341
Molecular FormulaC31H30N4O3S
Molecular Weight538.67 g/mol
Exact Mass538.20
IUPAC NameN-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(Cn3c(SCc4ccc(OC)cc4)nc4ccncc43)cc2)cc1
InChIInChI=1S/C31H30N4O3S/c1-3-38-27-14-6-22(7-15-27)18-33-30(36)25-10-4-23(5-11-25)20-35-29-19-32-17-16-28(29)34-31(35)39-21-24-8-12-26(37-2)13-9-24/h4-17,19H,3,18,20-21H2,1-2H3,(H,33,36)
InChIKeyBEJNVDVLAHIHGD-UHFFFAOYSA-N
XLogP6.11
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(2-methoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288270
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-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide
CID 46288227
N-(furan-2-ylmethyl)-4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891081
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide
CID 50764041
4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 20891082
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (CID 46288341) is N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is CCOc1ccc(CNC(=O)c2ccc(Cn3c(SCc4ccc(OC)cc4)nc4ccncc43)cc2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The InChIKey is BEJNVDVLAHIHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-3-38-27-14-6-22(7-15-27)18-33-30(36)25-10-4-23(5-11-25)20-35-29-19-32-17-16-28(29)34-31(35)39-21-24-8-12-26(37-2)13-9-24/h4-17,19H,3,18,20-21H2,1-2H3,(H,33,36).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide has a molecular weight of 538.67 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 46288341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).