N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide

C28H34N2O2S — CID 46099288

IUPACN-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide
SMILESCOc1ccc(-c2ccc(CCC(=O)NCC3CCCCC3)n2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H34N2O2S/c1-32-25-14-8-22(9-15-25)27-18-12-24(30(27)23-10-16-26(33-2)17-11-23)13-19-28(31)29-20-21-6-4-3-5-7-21/h8-12,14-18,21H,3-7,13,19-20H2,1-2H3,(H,29,31)
InChIKeyVWGYKBJXQZOYBP-UHFFFAOYSA-N
MW462.66 g/mol
LogP6.50
Rot. Bonds9

About N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide

N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide (PubChem CID 46099288) has the molecular formula C28H34N2O2S and a molecular weight of 462.66 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide
PubChem CID46099288
Molecular FormulaC28H34N2O2S
Molecular Weight462.66 g/mol
Exact Mass462.23
IUPAC NameN-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide
SMILESCOc1ccc(-c2ccc(CCC(=O)NCC3CCCCC3)n2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H34N2O2S/c1-32-25-14-8-22(9-15-25)27-18-12-24(30(27)23-10-16-26(33-2)17-11-23)13-19-28(31)29-20-21-6-4-3-5-7-21/h8-12,14-18,21H,3-7,13,19-20H2,1-2H3,(H,29,31)
InChIKeyVWGYKBJXQZOYBP-UHFFFAOYSA-N
XLogP6.50
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
N-(cyclohexylmethyl)-3-[1-(3,5-dimethoxyphenyl)-4,5-dihydrobenzo[g]indol-2-yl]propanamide
CID 46099303
N-(cyclopropylmethyl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]propanamide
CID 59152235
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 16919082
N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 106134334
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16918778
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
N-(cyclohexylmethyl)-3-(2-fluorophenyl)propanamide
CID 95899940
N-(cyclohexylmethyl)-2-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]acetamide
CID 142228243
2,2,2-trifluoro-1-[4-[2-(4-methoxyphenyl)-5-propylpyrrol-1-yl]phenyl]ethanone
CID 151209311
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 18126812

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide?
The IUPAC name of N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide (CID 46099288) is N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide is COc1ccc(-c2ccc(CCC(=O)NCC3CCCCC3)n2-c2ccc(SC)cc2)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide?
The InChIKey is VWGYKBJXQZOYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2S/c1-32-25-14-8-22(9-15-25)27-18-12-24(30(27)23-10-16-26(33-2)17-11-23)13-19-28(31)29-20-21-6-4-3-5-7-21/h8-12,14-18,21H,3-7,13,19-20H2,1-2H3,(H,29,31).
What are the key properties of N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide?
N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide has a molecular weight of 462.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-[5-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrol-2-yl]propanamide is sourced from PubChem (CID 46099288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).