N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide

C39H53N3O2S — CID 11685968

About N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide

N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 11685968) has the molecular formula C39H53N3O2S and a molecular weight of 627.94 g/mol. Its IUPAC name is N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
• PubChem CID: 11685968
• Molecular Formula: C39H53N3O2S
• Molecular Weight: 627.94 g/mol
• Exact Mass: 627.39
• IUPAC Name: N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
• SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1
• InChI: InChI=1S/C39H53N3O2S/c1-4-5-7-10-36-19-20-37(45-36)39(44)42(35-22-27-40(28-23-35)26-21-30(2)3)29-31-11-13-32(14-12-31)33-15-17-34(18-16-33)38(43)41-24-8-6-9-25-41/h11-20,30,35H,4-10,21-29H2,1-3H3
• InChIKey: BTALPAQQJPYBNB-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.94
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide (CID 11685968) is N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1.

What is the InChIKey of N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?

The InChIKey is BTALPAQQJPYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O2S/c1-4-5-7-10-36-19-20-37(45-36)39(44)42(35-22-27-40(28-23-35)26-21-30(2)3)29-31-11-13-32(14-12-31)33-15-17-34(18-16-33)38(43)41-24-8-6-9-25-41/h11-20,30,35H,4-10,21-29H2,1-3H3.

What are the key properties of N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?

N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 627.94 g/mol, XLogP of 8.93, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 11685968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).