(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

C22H22N4O6S2 — CID 92666490

About (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 92666490) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 92666490
• Molecular Formula: C22H22N4O6S2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.10
• IUPAC Name: (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: COc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)sc2c1
• InChI: InChI=1S/C22H22N4O6S2/c1-25-17-8-6-15(11-18(17)32-22(25)28)34(29,30)26-9-3-4-13(12-26)20(27)24-21-23-16-7-5-14(31-2)10-19(16)33-21/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,24,27)/t13-/m0/s1
• InChIKey: LUECBTLUYNYGMO-ZDUSSCGKSA-N
• XLogP: 2.79
• TPSA: 123.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (CID 92666490) is (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is COc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)sc2c1.

What is the InChIKey of (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The InChIKey is LUECBTLUYNYGMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-25-17-8-6-15(11-18(17)32-22(25)28)34(29,30)26-9-3-4-13(12-26)20(27)24-21-23-16-7-5-14(31-2)10-19(16)33-21/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,24,27)/t13-/m0/s1.

What are the key properties of (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92666490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).