N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C25H29N3O2S — CID 93479291

About N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479291) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479291
• Molecular Formula: C25H29N3O2S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.20
• IUPAC Name: N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CC1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1
• InChI: InChI=1S/C25H29N3O2S/c1-17-10-14-28(15-11-17)23(18-8-12-26-13-9-18)22-19-5-2-3-7-21(19)31-25(22)27-24(29)20-6-4-16-30-20/h4,6,8-9,12-13,16-17,23H,2-3,5,7,10-11,14-15H2,1H3,(H,27,29)/t23-/m0/s1
• InChIKey: FGWMFWPOFPLFDR-QHCPKHFHSA-N
• XLogP: 5.69
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479291) is N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC1CCN([C@@H](c2ccncc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1.

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

The InChIKey is FGWMFWPOFPLFDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-10-14-28(15-11-17)23(18-8-12-26-13-9-18)22-19-5-2-3-7-21(19)31-25(22)27-24(29)20-6-4-16-30-20/h4,6,8-9,12-13,16-17,23H,2-3,5,7,10-11,14-15H2,1H3,(H,27,29)/t23-/m0/s1.

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

N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).