N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide

C31H34N6O5S — CID 56651002

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56651002) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide
• PubChem CID: 56651002
• Molecular Formula: C31H34N6O5S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.23
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
• InChI: InChI=1S/C31H34N6O5S/c1-42-27-7-9-28(10-8-27)43(40,41)37-18-16-36(17-19-37)31(39)25-6-11-29(33-21-25)30(38)34-26-12-14-35(15-13-26)22-24-4-2-23(20-32)3-5-24/h2-11,21,26H,12-19,22H2,1H3,(H,34,38)
• InChIKey: AVWVDLCYEHDFRA-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 135.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide?

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide (CID 56651002) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide?

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1.

What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide?

The InChIKey is AVWVDLCYEHDFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-42-27-7-9-28(10-8-27)43(40,41)37-18-16-36(17-19-37)31(39)25-6-11-29(33-21-25)30(38)34-26-12-14-35(15-13-26)22-24-4-2-23(20-32)3-5-24/h2-11,21,26H,12-19,22H2,1H3,(H,34,38).

What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide?

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 602.72 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56651002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).