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

C20H16ClFN4O2S — CID 95070175

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

5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070175) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95070175
• Molecular Formula: C20H16ClFN4O2S
• Molecular Weight: 430.89 g/mol
• Exact Mass: 430.07
• IUPAC Name: 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN2C(=O)c2cccc(Cl)c2)s1
• InChI: InChI=1S/C20H16ClFN4O2S/c21-13-4-1-3-12(11-13)20(28)26-10-2-5-16(26)18-24-25-19(29-18)17(27)23-15-8-6-14(22)7-9-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,27)/t16-/m1/s1
• InChIKey: JNBKOZJEKRHVOS-MRXNPFEDSA-N
• XLogP: 4.56
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.89
LogP ≤ 5	4.56
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-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070175) is 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN2C(=O)c2cccc(Cl)c2)s1.

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

The InChIKey is JNBKOZJEKRHVOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c21-13-4-1-3-12(11-13)20(28)26-10-2-5-16(26)18-24-25-19(29-18)17(27)23-15-8-6-14(22)7-9-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,27)/t16-/m1/s1.

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

5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 4.56, 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-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).