1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid

C31H39N3O5S2 — CID 71264990

About 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid

1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid (PubChem CID 71264990) has the molecular formula C31H39N3O5S2 and a molecular weight of 597.80 g/mol. Its IUPAC name is 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid
• PubChem CID: 71264990
• Molecular Formula: C31H39N3O5S2
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.23
• IUPAC Name: 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc(CN3CCS(=O)(=O)CC3)cc2C)c(-c2csc(N3CCC(C)(C(=O)O)C(C)C3)n2)c1
• InChI: InChI=1S/C31H39N3O5S2/c1-21-5-8-28(39-19-25-7-6-24(16-22(25)2)18-33-11-13-41(37,38)14-12-33)26(15-21)27-20-40-30(32-27)34-10-9-31(4,29(35)36)23(3)17-34/h5-8,15-16,20,23H,9-14,17-19H2,1-4H3,(H,35,36)
• InChIKey: GTSUGFPGOKQLMR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid (CID 71264990) is 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(CN3CCS(=O)(=O)CC3)cc2C)c(-c2csc(N3CCC(C)(C(=O)O)C(C)C3)n2)c1.

What is the InChIKey of 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid?

The InChIKey is GTSUGFPGOKQLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S2/c1-21-5-8-28(39-19-25-7-6-24(16-22(25)2)18-33-11-13-41(37,38)14-12-33)26(15-21)27-20-40-30(32-27)34-10-9-31(4,29(35)36)23(3)17-34/h5-8,15-16,20,23H,9-14,17-19H2,1-4H3,(H,35,36).

What are the key properties of 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid?

1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid has a molecular weight of 597.80 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 71264990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).