3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide

C30H38N4O2S — CID 10279578

About 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide

3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide (PubChem CID 10279578) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide.

Molecular Properties

• Compound Name: 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide
• PubChem CID: 10279578
• Molecular Formula: C30H38N4O2S
• Molecular Weight: 518.73 g/mol
• Exact Mass: 518.27
• IUPAC Name: 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide
• SMILES: CC(C)N(C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3ccsc3)CC2)cc1)C(C)C
• InChI: InChI=1S/C30H38N4O2S/c1-21(2)33(22(3)4)30(36)24-8-10-26(11-9-24)34(28-7-5-6-25(18-28)29(31)35)27-12-15-32(16-13-27)19-23-14-17-37-20-23/h5-11,14,17-18,20-22,27H,12-13,15-16,19H2,1-4H3,(H2,31,35)
• InChIKey: VHSJDCFVKQSTSV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 69.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide?

The IUPAC name of 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide (CID 10279578) is 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide.

What is the SMILES notation for 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide?

The canonical SMILES for 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide is CC(C)N(C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3ccsc3)CC2)cc1)C(C)C.

What is the InChIKey of 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide?

The InChIKey is VHSJDCFVKQSTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-21(2)33(22(3)4)30(36)24-8-10-26(11-9-24)34(28-7-5-6-25(18-28)29(31)35)27-12-15-32(16-13-27)19-23-14-17-37-20-23/h5-11,14,17-18,20-22,27H,12-13,15-16,19H2,1-4H3,(H2,31,35).

What are the key properties of 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide?

3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide has a molecular weight of 518.73 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]anilino]benzamide is sourced from PubChem (CID 10279578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).