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

C29H38ClN3O5S — CID 170422124

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

(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 170422124) has the molecular formula C29H38ClN3O5S and a molecular weight of 576.16 g/mol. Its IUPAC name is (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 170422124
• Molecular Formula: C29H38ClN3O5S
• Molecular Weight: 576.16 g/mol
• Exact Mass: 575.22
• IUPAC Name: (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@](C)(C1CCC(NCC3(C)COC3)CC1)O2
• InChI: InChI=1S/C29H38ClN3O5S/c1-16-10-23(39-5)21(27(35)33-16)12-31-26(34)20-11-22(30)25-24(17(20)2)37-29(4,38-25)18-6-8-19(9-7-18)32-13-28(3)14-36-15-28/h10-11,18-19,32H,6-9,12-15H2,1-5H3,(H,31,34)(H,33,35)/t18?,19?,29-/m0/s1
• InChIKey: ZHMRARCDOBQZEP-TVHVKOFWSA-N
• XLogP: 4.97
• TPSA: 101.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.16
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 170422124) is (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@](C)(C1CCC(NCC3(C)COC3)CC1)O2.

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

The InChIKey is ZHMRARCDOBQZEP-TVHVKOFWSA-N. The full InChI is InChI=1S/C29H38ClN3O5S/c1-16-10-23(39-5)21(27(35)33-16)12-31-26(34)20-11-22(30)25-24(17(20)2)37-29(4,38-25)18-6-8-19(9-7-18)32-13-28(3)14-36-15-28/h10-11,18-19,32H,6-9,12-15H2,1-5H3,(H,31,34)(H,33,35)/t18?,19?,29-/m0/s1.

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

(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 576.16 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 170422124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).