1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide

C29H32N2O3S — CID 5177162

IUPAC1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)C=Cc3cccs3)CCC(C)CC2)cc1
InChIInChI=1S/C29H32N2O3S/c1-22-16-18-29(19-17-22,28(33)30-24-10-12-25(34-2)13-11-24)31(21-23-7-4-3-5-8-23)27(32)15-14-26-9-6-20-35-26/h3-15,20,22H,16-19,21H2,1-2H3,(H,30,33)
InChIKeyYUKDCXQXOKDGSX-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.39
Rot. Bonds8

About 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide

1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide (PubChem CID 5177162) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide
PubChem CID5177162
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Name1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)C=Cc3cccs3)CCC(C)CC2)cc1
InChIInChI=1S/C29H32N2O3S/c1-22-16-18-29(19-17-22,28(33)30-24-10-12-25(34-2)13-11-24)31(21-23-7-4-3-5-8-23)27(32)15-14-26-9-6-20-35-26/h3-15,20,22H,16-19,21H2,1-2H3,(H,30,33)
InChIKeyYUKDCXQXOKDGSX-UHFFFAOYSA-N
XLogP6.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 98203397
(E)-N-[[4-(4-methoxyphenoxy)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 139582326
(E)-N-benzyl-N-propan-2-yl-3-thiophen-2-ylprop-2-enamide
CID 86770622
4-[[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 34180939
1-methoxy-4-methyl-N-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 100707919
N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
CID 43820858
1-N-benzyl-1-N'-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974834
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
4-[benzyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 98203222
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307
(E)-3-thiophen-2-yl-N-[4-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 2165477
(E)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 17179761

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide (CID 5177162) is 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)C=Cc3cccs3)CCC(C)CC2)cc1.
What is the InChIKey of 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide?
The InChIKey is YUKDCXQXOKDGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-22-16-18-29(19-17-22,28(33)30-24-10-12-25(34-2)13-11-24)31(21-23-7-4-3-5-8-23)27(32)15-14-26-9-6-20-35-26/h3-15,20,22H,16-19,21H2,1-2H3,(H,30,33).
What are the key properties of 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide?
1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide has a molecular weight of 488.65 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(3-thiophen-2-ylprop-2-enoyl)amino]-N-(4-methoxyphenyl)-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 5177162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).