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

C20H17Cl2N5O2S — CID 95070855

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

N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070855) has the molecular formula C20H17Cl2N5O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95070855
• Molecular Formula: C20H17Cl2N5O2S
• Molecular Weight: 462.36 g/mol
• Exact Mass: 461.05
• IUPAC Name: N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN2C(=O)Nc2ccccc2Cl)s1
• InChI: InChI=1S/C20H17Cl2N5O2S/c21-12-5-3-6-13(11-12)23-17(28)19-26-25-18(30-19)16-9-4-10-27(16)20(29)24-15-8-2-1-7-14(15)22/h1-3,5-8,11,16H,4,9-10H2,(H,23,28)(H,24,29)/t16-/m1/s1
• InChIKey: IBHWXTHPMNNULJ-MRXNPFEDSA-N
• XLogP: 5.47
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.36
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070855) is N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN2C(=O)Nc2ccccc2Cl)s1.

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

The InChIKey is IBHWXTHPMNNULJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S/c21-12-5-3-6-13(11-12)23-17(28)19-26-25-18(30-19)16-9-4-10-27(16)20(29)24-15-8-2-1-7-14(15)22/h1-3,5-8,11,16H,4,9-10H2,(H,23,28)(H,24,29)/t16-/m1/s1.

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

N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 462.36 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).