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

C21H19ClN4O5S2 — CID 92666513

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

(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 92666513) has the molecular formula C21H19ClN4O5S2 and a molecular weight of 506.99 g/mol. Its IUPAC name is (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 92666513
• Molecular Formula: C21H19ClN4O5S2
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.05
• IUPAC Name: (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4nc5ccc(Cl)cc5s4)C3)ccc21
• InChI: InChI=1S/C21H19ClN4O5S2/c1-25-16-7-5-14(10-17(16)31-21(25)28)33(29,30)26-8-2-3-12(11-26)19(27)24-20-23-15-6-4-13(22)9-18(15)32-20/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,24,27)/t12-/m1/s1
• InChIKey: XKQGSBCUSDLYKJ-GFCCVEGCSA-N
• XLogP: 3.43
• TPSA: 114.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (CID 92666513) is (3R)-N-(6-chloro-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 (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4nc5ccc(Cl)cc5s4)C3)ccc21.

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

The InChIKey is XKQGSBCUSDLYKJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClN4O5S2/c1-25-16-7-5-14(10-17(16)31-21(25)28)33(29,30)26-8-2-3-12(11-26)19(27)24-20-23-15-6-4-13(22)9-18(15)32-20/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,24,27)/t12-/m1/s1.

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

(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92666513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).