7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide

C27H30ClN3O4S2 — CID 170420863

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

7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 170420863) has the molecular formula C27H30ClN3O4S2 and a molecular weight of 560.14 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 170420863
• Molecular Formula: C27H30ClN3O4S2
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.14
• IUPAC Name: 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(c3cscn3)CC1)O2
• InChI: InChI=1S/C27H30ClN3O4S2/c1-14-9-22(36-4)19(26(33)31-14)11-29-25(32)18-10-20(28)24-23(15(18)2)34-27(3,35-24)17-7-5-16(6-8-17)21-12-37-13-30-21/h9-10,12-13,16-17H,5-8,11H2,1-4H3,(H,29,32)(H,31,33)
• InChIKey: GYENGEGQEOEVBK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 170420863) is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(c3cscn3)CC1)O2.

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

The InChIKey is GYENGEGQEOEVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S2/c1-14-9-22(36-4)19(26(33)31-14)11-29-25(32)18-10-20(28)24-23(15(18)2)34-27(3,35-24)17-7-5-16(6-8-17)21-12-37-13-30-21/h9-10,12-13,16-17H,5-8,11H2,1-4H3,(H,29,32)(H,31,33).

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

7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 560.14 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(1,3-thiazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 170420863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).