(2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C28H36ClN3O5S — CID 170062494

About (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

(2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170062494) has the molecular formula C28H36ClN3O5S and a molecular weight of 562.13 g/mol. Its IUPAC name is (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170062494
• Molecular Formula: C28H36ClN3O5S
• Molecular Weight: 562.13 g/mol
• Exact Mass: 561.21
• IUPAC Name: (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@H](C1CCC(N3CCOCC3)CC1)CO2
• InChI: InChI=1S/C28H36ClN3O5S/c1-16-12-24(38-3)21(28(34)31-16)14-30-27(33)20-13-22(29)26-25(17(20)2)37-23(15-36-26)18-4-6-19(7-5-18)32-8-10-35-11-9-32/h12-13,18-19,23H,4-11,14-15H2,1-3H3,(H,30,33)(H,31,34)/t18?,19?,23-/m1/s1
• InChIKey: HRCJFJAFGURLSM-MTNXOHHFSA-N
• XLogP: 4.33
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.13
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The IUPAC name of (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170062494) is (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@H](C1CCC(N3CCOCC3)CC1)CO2.

What is the InChIKey of (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The InChIKey is HRCJFJAFGURLSM-MTNXOHHFSA-N. The full InChI is InChI=1S/C28H36ClN3O5S/c1-16-12-24(38-3)21(28(34)31-16)14-30-27(33)20-13-22(29)26-25(17(20)2)37-23(15-36-26)18-4-6-19(7-5-18)32-8-10-35-11-9-32/h12-13,18-19,23H,4-11,14-15H2,1-3H3,(H,30,33)(H,31,34)/t18?,19?,23-/m1/s1.

What are the key properties of (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

(2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 562.13 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170062494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).