N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide

C32H47N5O6S — CID 146351801

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide (PubChem CID 146351801) has the molecular formula C32H47N5O6S and a molecular weight of 629.82 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide
• PubChem CID: 146351801
• Molecular Formula: C32H47N5O6S
• Molecular Weight: 629.82 g/mol
• Exact Mass: 629.32
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide
• SMILES: CCN(c1cc(OC2CC(N3CCN(S(C)(=O)=O)CC3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C32H47N5O6S/c1-6-37(24-7-13-42-14-8-24)30-19-27(43-26-16-25(17-26)35-9-11-36(12-10-35)44(5,40)41)18-28(23(30)4)31(38)33-20-29-21(2)15-22(3)34-32(29)39/h15,18-19,24-26H,6-14,16-17,20H2,1-5H3,(H,33,38)(H,34,39)
• InChIKey: IRDNAAWJSUUHBX-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.82
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide (CID 146351801) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide is CCN(c1cc(OC2CC(N3CCN(S(C)(=O)=O)CC3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide?

The InChIKey is IRDNAAWJSUUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O6S/c1-6-37(24-7-13-42-14-8-24)30-19-27(43-26-16-25(17-26)35-9-11-36(12-10-35)44(5,40)41)18-28(23(30)4)31(38)33-20-29-21(2)15-22(3)34-32(29)39/h15,18-19,24-26H,6-14,16-17,20H2,1-5H3,(H,33,38)(H,34,39).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide has a molecular weight of 629.82 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)cyclobutyl]oxybenzamide is sourced from PubChem (CID 146351801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).