[(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone

C28H36ClN3O5S — CID 175667676

About [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone

[(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone (PubChem CID 175667676) has the molecular formula C28H36ClN3O5S and a molecular weight of 562.13 g/mol. Its IUPAC name is [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone
• PubChem CID: 175667676
• Molecular Formula: C28H36ClN3O5S
• Molecular Weight: 562.13 g/mol
• Exact Mass: 561.21
• IUPAC Name: [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone
• SMILES: COC1CN(C2CCC([C@]3(C)Oc4c(Cl)cc(C(=O)N5CSC6=C(C5)C(O)NC(C)=C6)c(C)c4O3)CC2)C1
• InChI: InChI=1S/C28H36ClN3O5S/c1-15-9-23-21(26(33)30-15)13-32(14-38-23)27(34)20-10-22(29)25-24(16(20)2)36-28(3,37-25)17-5-7-18(8-6-17)31-11-19(12-31)35-4/h9-10,17-19,26,30,33H,5-8,11-14H2,1-4H3/t17?,18?,26?,28-/m0/s1
• InChIKey: QTIGEIBPJILNHJ-HXIQTTQPSA-N
• XLogP: 4.25
• TPSA: 83.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.13
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone?

The IUPAC name of [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone (CID 175667676) is [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone.

What is the SMILES notation for [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone?

The canonical SMILES for [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone is COC1CN(C2CCC([C@]3(C)Oc4c(Cl)cc(C(=O)N5CSC6=C(C5)C(O)NC(C)=C6)c(C)c4O3)CC2)C1.

What is the InChIKey of [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone?

The InChIKey is QTIGEIBPJILNHJ-HXIQTTQPSA-N. The full InChI is InChI=1S/C28H36ClN3O5S/c1-15-9-23-21(26(33)30-15)13-32(14-38-23)27(34)20-10-22(29)25-24(16(20)2)36-28(3,37-25)17-5-7-18(8-6-17)31-11-19(12-31)35-4/h9-10,17-19,26,30,33H,5-8,11-14H2,1-4H3/t17?,18?,26?,28-/m0/s1.

What are the key properties of [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone?

[(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone has a molecular weight of 562.13 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxol-5-yl]-(5-hydroxy-7-methyl-2,4,5,6-tetrahydropyrido[3,4-e][1,3]thiazin-3-yl)methanone is sourced from PubChem (CID 175667676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).