1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide

C22H25N5O5S — CID 39702520

About 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide

1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide (PubChem CID 39702520) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
• PubChem CID: 39702520
• Molecular Formula: C22H25N5O5S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.16
• IUPAC Name: 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
• SMILES: Cc1cc(NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)no1
• InChI: InChI=1S/C22H25N5O5S/c1-14-13-19(24-32-14)23-21(28)15-8-11-26(12-9-15)22(29)17-6-4-10-27(17)20-16-5-2-3-7-18(16)33(30,31)25-20/h2-3,5,7,13,15,17H,4,6,8-12H2,1H3,(H,23,24,28)/t17-/m0/s1
• InChIKey: XTCSVVGLDPNFPS-KRWDZBQOSA-N
• XLogP: 1.77
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide (CID 39702520) is 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide is Cc1cc(NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)no1.

What is the InChIKey of 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?

The InChIKey is XTCSVVGLDPNFPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-14-13-19(24-32-14)23-21(28)15-8-11-26(12-9-15)22(29)17-6-4-10-27(17)20-16-5-2-3-7-18(16)33(30,31)25-20/h2-3,5,7,13,15,17H,4,6,8-12H2,1H3,(H,23,24,28)/t17-/m0/s1.

What are the key properties of 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide?

1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 39702520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).