5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H16Cl2N4O2S — CID 95070357

About 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070357) has the molecular formula C20H16Cl2N4O2S and a molecular weight of 447.35 g/mol. Its IUPAC name is 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95070357
• Molecular Formula: C20H16Cl2N4O2S
• Molecular Weight: 447.35 g/mol
• Exact Mass: 446.04
• IUPAC Name: 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN2C(=O)c2cccc(Cl)c2)s1
• InChI: InChI=1S/C20H16Cl2N4O2S/c21-13-5-1-4-12(10-13)20(28)26-9-3-8-16(26)18-24-25-19(29-18)17(27)23-15-7-2-6-14(22)11-15/h1-2,4-7,10-11,16H,3,8-9H2,(H,23,27)/t16-/m1/s1
• InChIKey: VEXXQJVCOWJUAP-MRXNPFEDSA-N
• XLogP: 5.07
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.35
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070357) is 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN2C(=O)c2cccc(Cl)c2)s1.

What is the InChIKey of 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is VEXXQJVCOWJUAP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2S/c21-13-5-1-4-12(10-13)20(28)26-9-3-8-16(26)18-24-25-19(29-18)17(27)23-15-7-2-6-14(22)11-15/h1-2,4-7,10-11,16H,3,8-9H2,(H,23,27)/t16-/m1/s1.

What are the key properties of 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 447.35 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).