(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide

C21H21N3O3S — CID 1088288

About (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide

(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 1088288) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
• PubChem CID: 1088288
• Molecular Formula: C21H21N3O3S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.13
• IUPAC Name: (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
• SMILES: CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1
• InChI: InChI=1S/C21H21N3O3S/c1-13(2)27-16-9-7-15(8-10-16)24-12-14(11-19(24)25)20(26)23-21-22-17-5-3-4-6-18(17)28-21/h3-10,13-14H,11-12H2,1-2H3,(H,22,23,26)/t14-/m0/s1
• InChIKey: KSYHVHJAUOIWOA-AWEZNQCLSA-N
• XLogP: 4.08
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide (CID 1088288) is (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide is CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1.

What is the InChIKey of (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?

The InChIKey is KSYHVHJAUOIWOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13(2)27-16-9-7-15(8-10-16)24-12-14(11-19(24)25)20(26)23-21-22-17-5-3-4-6-18(17)28-21/h3-10,13-14H,11-12H2,1-2H3,(H,22,23,26)/t14-/m0/s1.

What are the key properties of (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?

(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 1088288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).