methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate

C27H34N2O4S — CID 59752293

IUPACmethyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C27H34N2O4S/c1-18-9-11-21(12-10-18)26(31)29(22-13-15-28(16-14-22)19(2)30)23-17-24(20-7-5-4-6-8-20)34-25(23)27(32)33-3/h4-8,17-18,21-22H,9-16H2,1-3H3
InChIKeyDQIVGHBVSPSIHE-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.37
Rot. Bonds5

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

methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 59752293) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID59752293
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Namemethyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C27H34N2O4S/c1-18-9-11-21(12-10-18)26(31)29(22-13-15-28(16-14-22)19(2)30)23-17-24(20-7-5-4-6-8-20)34-25(23)27(32)33-3/h4-8,17-18,21-22H,9-16H2,1-3H3
InChIKeyDQIVGHBVSPSIHE-UHFFFAOYSA-N
XLogP5.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate (CID 59752293) is methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(C(C)=O)CC1.
What is the InChIKey of methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is DQIVGHBVSPSIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-18-9-11-21(12-10-18)26(31)29(22-13-15-28(16-14-22)19(2)30)23-17-24(20-7-5-4-6-8-20)34-25(23)27(32)33-3/h4-8,17-18,21-22H,9-16H2,1-3H3.
What are the key properties of methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 482.65 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 59752293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).