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

C28H36ClN5O2S — CID 90252875

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

5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide (PubChem CID 90252875) has the molecular formula C28H36ClN5O2S and a molecular weight of 542.15 g/mol. Its IUPAC name is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide
• PubChem CID: 90252875
• Molecular Formula: C28H36ClN5O2S
• Molecular Weight: 542.15 g/mol
• Exact Mass: 541.23
• IUPAC Name: 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide
• SMILES: CCN(c1cc(Cl)cc(C(=O)NCc2c(-c3ccns3)[nH]c(C)cc2=O)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C28H36ClN5O2S/c1-6-34(21-9-7-20(8-10-21)33(4)5)24-15-19(29)14-22(18(24)3)28(36)30-16-23-25(35)13-17(2)32-27(23)26-11-12-31-37-26/h11-15,20-21H,6-10,16H2,1-5H3,(H,30,36)(H,32,35)
• InChIKey: QZRVZMZEOSIIEY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.15
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide (CID 90252875) is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide.

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

The canonical SMILES for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(-c3ccns3)[nH]c(C)cc2=O)c1C)C1CCC(N(C)C)CC1.

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

The InChIKey is QZRVZMZEOSIIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O2S/c1-6-34(21-9-7-20(8-10-21)33(4)5)24-15-19(29)14-22(18(24)3)28(36)30-16-23-25(35)13-17(2)32-27(23)26-11-12-31-37-26/h11-15,20-21H,6-10,16H2,1-5H3,(H,30,36)(H,32,35).

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

5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide has a molecular weight of 542.15 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 90252875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).