5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide

C27H32ClN3O3S — CID 71206243

About 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide

5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide (PubChem CID 71206243) has the molecular formula C27H32ClN3O3S and a molecular weight of 514.09 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide
• PubChem CID: 71206243
• Molecular Formula: C27H32ClN3O3S
• Molecular Weight: 514.09 g/mol
• Exact Mass: 513.19
• IUPAC Name: 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide
• SMILES: CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCCN2CCCCC2)c(OC)c1
• InChI: InChI=1S/C27H32ClN3O3S/c1-29-22-18-25(19-7-9-20(28)10-8-19)35-26(22)27(32)30-21-11-12-23(24(17-21)33-2)34-16-6-15-31-13-4-3-5-14-31/h7-12,17-18,29H,3-6,13-16H2,1-2H3,(H,30,32)
• InChIKey: MCVMHBHNJYUEFK-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.09
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide (CID 71206243) is 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide is CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCCCN2CCCCC2)c(OC)c1.

What is the InChIKey of 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide?

The InChIKey is MCVMHBHNJYUEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3S/c1-29-22-18-25(19-7-9-20(28)10-8-19)35-26(22)27(32)30-21-11-12-23(24(17-21)33-2)34-16-6-15-31-13-4-3-5-14-31/h7-12,17-18,29H,3-6,13-16H2,1-2H3,(H,30,32).

What are the key properties of 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide?

5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide has a molecular weight of 514.09 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide is sourced from PubChem (CID 71206243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).