N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

C29H33N3O2S — CID 42945062

About N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (PubChem CID 42945062) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
• PubChem CID: 42945062
• Molecular Formula: C29H33N3O2S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.23
• IUPAC Name: N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
• SMILES: O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)C1CCCCN1C(=O)c1cccs1
• InChI: InChI=1S/C29H33N3O2S/c33-28(26-10-3-4-18-32(26)29(34)27-11-7-19-35-27)30-20-24-8-1-2-9-25(24)23-14-12-22(13-15-23)21-31-16-5-6-17-31/h1-2,7-9,11-15,19,26H,3-6,10,16-18,20-21H2,(H,30,33)
• InChIKey: CTYZTOZRISAAJZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?

The IUPAC name of N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (CID 42945062) is N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.

What is the SMILES notation for N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?

The canonical SMILES for N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)C1CCCCN1C(=O)c1cccs1.

What is the InChIKey of N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?

The InChIKey is CTYZTOZRISAAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c33-28(26-10-3-4-18-32(26)29(34)27-11-7-19-35-27)30-20-24-8-1-2-9-25(24)23-14-12-22(13-15-23)21-31-16-5-6-17-31/h1-2,7-9,11-15,19,26H,3-6,10,16-18,20-21H2,(H,30,33).

What are the key properties of N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?

N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 42945062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).