3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide

C29H39N5O2S — CID 140597892

About 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide

3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide (PubChem CID 140597892) has the molecular formula C29H39N5O2S and a molecular weight of 521.73 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide
• PubChem CID: 140597892
• Molecular Formula: C29H39N5O2S
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.28
• IUPAC Name: 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3cscn3)cc(NC(C)C3CCC(N(C)C)CC3)c2C)c(=O)[nH]1
• InChI: InChI=1S/C29H39N5O2S/c1-17-11-18(2)32-29(36)25(17)14-30-28(35)24-12-22(27-15-37-16-31-27)13-26(19(24)3)33-20(4)21-7-9-23(10-8-21)34(5)6/h11-13,15-16,20-21,23,33H,7-10,14H2,1-6H3,(H,30,35)(H,32,36)
• InChIKey: OOQSZCSHSDTHKW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide?

The IUPAC name of 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide (CID 140597892) is 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide.

What is the SMILES notation for 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide?

The canonical SMILES for 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide is Cc1cc(C)c(CNC(=O)c2cc(-c3cscn3)cc(NC(C)C3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.

What is the InChIKey of 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide?

The InChIKey is OOQSZCSHSDTHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2S/c1-17-11-18(2)32-29(36)25(17)14-30-28(35)24-12-22(27-15-37-16-31-27)13-26(19(24)3)33-20(4)21-7-9-23(10-8-21)34(5)6/h11-13,15-16,20-21,23,33H,7-10,14H2,1-6H3,(H,30,35)(H,32,36).

What are the key properties of 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide?

3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide has a molecular weight of 521.73 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 140597892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).