ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate

C34H44N2O4S — CID 143070301

IUPACethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate
SMILESC=COC(=O)c1cc(-c2ccccc2)sc1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)C2CCC(C)CC2)CC1
InChIInChI=1S/C34H44N2O4S/c1-4-40-34(39)29-22-30(25-8-6-5-7-9-25)41-33(29)36(32(38)27-16-12-24(3)13-17-27)28-18-20-35(21-19-28)31(37)26-14-10-23(2)11-15-26/h4-9,22-24,26-28H,1,10-21H2,2-3H3
InChIKeyACVYTLYNLXOBRK-UHFFFAOYSA-N
MW576.80 g/mol
LogP7.69
Rot. Bonds7

About ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate

ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 143070301) has the molecular formula C34H44N2O4S and a molecular weight of 576.80 g/mol. Its IUPAC name is ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID143070301
Molecular FormulaC34H44N2O4S
Molecular Weight576.80 g/mol
Exact Mass576.30
IUPAC Nameethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate
SMILESC=COC(=O)c1cc(-c2ccccc2)sc1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)C2CCC(C)CC2)CC1
InChIInChI=1S/C34H44N2O4S/c1-4-40-34(39)29-22-30(25-8-6-5-7-9-25)41-33(29)36(32(38)27-16-12-24(3)13-17-27)28-18-20-35(21-19-28)31(37)26-14-10-23(2)11-15-26/h4-9,22-24,26-28H,1,10-21H2,2-3H3
InChIKeyACVYTLYNLXOBRK-UHFFFAOYSA-N
XLogP7.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.80
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
CID 59752348
CID 59752348
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
CID 59752385
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10100367
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10416255
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate (CID 143070301) is ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate is C=COC(=O)c1cc(-c2ccccc2)sc1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)C2CCC(C)CC2)CC1.
What is the InChIKey of ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is ACVYTLYNLXOBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4S/c1-4-40-34(39)29-22-30(25-8-6-5-7-9-25)41-33(29)36(32(38)27-16-12-24(3)13-17-27)28-18-20-35(21-19-28)31(37)26-14-10-23(2)11-15-26/h4-9,22-24,26-28H,1,10-21H2,2-3H3.
What are the key properties of ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate?
ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 576.80 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 143070301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).