N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide

C32H31N5O2S — CID 123568595

About N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide

N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide (PubChem CID 123568595) has the molecular formula C32H31N5O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide
• PubChem CID: 123568595
• Molecular Formula: C32H31N5O2S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide
• SMILES: CN(C(=O)c1[nH]c2ccccc2c(=O)c1CC1CCN(Cc2cnc(-c3ccccn3)s2)CC1)c1ccccc1
• InChI: InChI=1S/C32H31N5O2S/c1-36(23-9-3-2-4-10-23)32(39)29-26(30(38)25-11-5-6-12-27(25)35-29)19-22-14-17-37(18-15-22)21-24-20-34-31(40-24)28-13-7-8-16-33-28/h2-13,16,20,22H,14-15,17-19,21H2,1H3,(H,35,38)
• InChIKey: LSZFGVDFGBBCSO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide?

The IUPAC name of N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide (CID 123568595) is N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide.

What is the SMILES notation for N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide?

The canonical SMILES for N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide is CN(C(=O)c1[nH]c2ccccc2c(=O)c1CC1CCN(Cc2cnc(-c3ccccn3)s2)CC1)c1ccccc1.

What is the InChIKey of N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide?

The InChIKey is LSZFGVDFGBBCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2S/c1-36(23-9-3-2-4-10-23)32(39)29-26(30(38)25-11-5-6-12-27(25)35-29)19-22-14-17-37(18-15-22)21-24-20-34-31(40-24)28-13-7-8-16-33-28/h2-13,16,20,22H,14-15,17-19,21H2,1H3,(H,35,38).

What are the key properties of N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide?

N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide has a molecular weight of 549.70 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-oxo-N-phenyl-3-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-1H-quinoline-2-carboxamide is sourced from PubChem (CID 123568595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).