N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C28H34N2O3S — CID 93479296

About N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479296) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479296
• Molecular Formula: C28H34N2O3S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.23
• IUPAC Name: N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CCOc1ccc([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)N2CCC(C)CC2)cc1
• InChI: InChI=1S/C28H34N2O3S/c1-3-32-21-12-10-20(11-13-21)26(30-16-14-19(2)15-17-30)25-22-7-4-5-9-24(22)34-28(25)29-27(31)23-8-6-18-33-23/h6,8,10-13,18-19,26H,3-5,7,9,14-17H2,1-2H3,(H,29,31)/t26-/m1/s1
• InChIKey: SKRPSYDDOJSVAT-AREMUKBSSA-N
• XLogP: 6.69
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479296) is N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CCOc1ccc([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)N2CCC(C)CC2)cc1.

What is the InChIKey of N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is SKRPSYDDOJSVAT-AREMUKBSSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-3-32-21-12-10-20(11-13-21)26(30-16-14-19(2)15-17-30)25-22-7-4-5-9-24(22)34-28(25)29-27(31)23-8-6-18-33-23/h6,8,10-13,18-19,26H,3-5,7,9,14-17H2,1-2H3,(H,29,31)/t26-/m1/s1.

What are the key properties of N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).