methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C25H29N3O6S2 — CID 98147094

About methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 98147094) has the molecular formula C25H29N3O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 98147094
• Molecular Formula: C25H29N3O6S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.15
• IUPAC Name: methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)sc2cc(OC)ccc21
• InChI: InChI=1S/C25H29N3O6S2/c1-16-11-17(2)14-27(13-16)36(31,32)20-8-5-18(6-9-20)24(30)26-25-28(15-23(29)34-4)21-10-7-19(33-3)12-22(21)35-25/h5-10,12,16-17H,11,13-15H2,1-4H3/b26-25-/t16-,17+
• InChIKey: OGOFSRBCWOEDFK-PZLTZHMVSA-N
• XLogP: 3.29
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 98147094) is methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)sc2cc(OC)ccc21.

What is the InChIKey of methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is OGOFSRBCWOEDFK-PZLTZHMVSA-N. The full InChI is InChI=1S/C25H29N3O6S2/c1-16-11-17(2)14-27(13-16)36(31,32)20-8-5-18(6-9-20)24(30)26-25-28(15-23(29)34-4)21-10-7-19(33-3)12-22(21)35-25/h5-10,12,16-17H,11,13-15H2,1-4H3/b26-25-/t16-,17+.

What are the key properties of methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 531.66 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 98147094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).