7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide

C27H37ClN4O3 — CID 170063242

About 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide

7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide (PubChem CID 170063242) has the molecular formula C27H37ClN4O3 and a molecular weight of 501.07 g/mol. Its IUPAC name is 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide
• PubChem CID: 170063242
• Molecular Formula: C27H37ClN4O3
• Molecular Weight: 501.07 g/mol
• Exact Mass: 500.26
• IUPAC Name: 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)N(C)C(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
• InChI: InChI=1S/C27H37ClN4O3/c1-15-12-16(2)30-26(34)21(15)14-29-25(33)20-13-22(28)24-23(17(20)3)32(7)27(4,35-24)18-8-10-19(11-9-18)31(5)6/h12-13,18-19H,8-11,14H2,1-7H3,(H,29,33)(H,30,34)
• InChIKey: YDHXVZVLUZISSP-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.07
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide?

The IUPAC name of 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide (CID 170063242) is 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide.

What is the SMILES notation for 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide?

The canonical SMILES for 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)N(C)C(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1.

What is the InChIKey of 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide?

The InChIKey is YDHXVZVLUZISSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O3/c1-15-12-16(2)30-26(34)21(15)14-29-25(33)20-13-22(28)24-23(17(20)3)32(7)27(4,35-24)18-8-10-19(11-9-18)31(5)6/h12-13,18-19H,8-11,14H2,1-7H3,(H,29,33)(H,30,34).

What are the key properties of 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide?

7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 501.07 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3,4-trimethyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 170063242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).