4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide

C22H22ClN3O2S — CID 51662739

About 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide

4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide (PubChem CID 51662739) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide
• PubChem CID: 51662739
• Molecular Formula: C22H22ClN3O2S
• Molecular Weight: 427.96 g/mol
• Exact Mass: 427.11
• IUPAC Name: 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide
• SMILES: Cc1ccc(NC(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1Cl
• InChI: InChI=1S/C22H22ClN3O2S/c1-14-8-9-15(13-16(14)23)24-20(27)10-11-21(28)26-12-4-6-18(26)22-25-17-5-2-3-7-19(17)29-22/h2-3,5,7-9,13,18H,4,6,10-12H2,1H3,(H,24,27)/t18-/m1/s1
• InChIKey: JPVJYRKSKMIJME-GOSISDBHSA-N
• XLogP: 5.34
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.96
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide?

The IUPAC name of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide (CID 51662739) is 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide.

What is the SMILES notation for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide?

The canonical SMILES for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1Cl.

What is the InChIKey of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide?

The InChIKey is JPVJYRKSKMIJME-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-14-8-9-15(13-16(14)23)24-20(27)10-11-21(28)26-12-4-6-18(26)22-25-17-5-2-3-7-19(17)29-22/h2-3,5,7-9,13,18H,4,6,10-12H2,1H3,(H,24,27)/t18-/m1/s1.

What are the key properties of 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide?

4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide has a molecular weight of 427.96 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 51662739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).