(2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide

C22H23N5O3S — CID 41038096

About (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide

(2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 41038096) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 41038096
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCCCn1cnc2ccccc21)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C22H23N5O3S/c28-22(23-12-6-13-26-15-24-17-8-2-3-9-18(17)26)19-10-5-14-27(19)21-16-7-1-4-11-20(16)31(29,30)25-21/h1-4,7-9,11,15,19H,5-6,10,12-14H2,(H,23,28)/t19-/m0/s1
• InChIKey: UHSBFAACNLQYRR-IBGZPJMESA-N
• XLogP: 2.16
• TPSA: 96.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (CID 41038096) is (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is O=C(NCCCn1cnc2ccccc21)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.

What is the InChIKey of (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?

The InChIKey is UHSBFAACNLQYRR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-22(23-12-6-13-26-15-24-17-8-2-3-9-18(17)26)19-10-5-14-27(19)21-16-7-1-4-11-20(16)31(29,30)25-21/h1-4,7-9,11,15,19H,5-6,10,12-14H2,(H,23,28)/t19-/m0/s1.

What are the key properties of (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?

(2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 41038096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).