(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide

C17H23N5O4S2 — CID 42534127

About (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide

(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide (PubChem CID 42534127) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
• PubChem CID: 42534127
• Molecular Formula: C17H23N5O4S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.12
• IUPAC Name: (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
• SMILES: CC(C)NC(=O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
• InChI: InChI=1S/C17H23N5O4S2/c1-11(2)19-15(23)9-18-17(24)12-5-4-8-22(10-12)28(25,26)14-7-3-6-13-16(14)21-27-20-13/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,18,24)(H,19,23)/t12-/m1/s1
• InChIKey: SLIMOTAAHSPSJW-GFCCVEGCSA-N
• XLogP: 0.73
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide (CID 42534127) is (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide is CC(C)NC(=O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1.

What is the InChIKey of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide?

The InChIKey is SLIMOTAAHSPSJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-11(2)19-15(23)9-18-17(24)12-5-4-8-22(10-12)28(25,26)14-7-3-6-13-16(14)21-27-20-13/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,18,24)(H,19,23)/t12-/m1/s1.

What are the key properties of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide?

(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 42534127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).