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

C20H16Cl2FN5O2S — CID 95070885

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

5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070885) has the molecular formula C20H16Cl2FN5O2S and a molecular weight of 480.35 g/mol. Its IUPAC name is 5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95070885
• Molecular Formula: C20H16Cl2FN5O2S
• Molecular Weight: 480.35 g/mol
• Exact Mass: 479.04
• IUPAC Name: 5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1cccc(Cl)c1)c1nnc([C@@H]2CCCN2C(=O)Nc2ccc(F)c(Cl)c2)s1
• InChI: InChI=1S/C20H16Cl2FN5O2S/c21-11-3-1-4-12(9-11)24-17(29)19-27-26-18(31-19)16-5-2-8-28(16)20(30)25-13-6-7-15(23)14(22)10-13/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,24,29)(H,25,30)/t16-/m0/s1
• InChIKey: DDOOERGDKYWZPQ-INIZCTEOSA-N
• XLogP: 5.61
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070885) is 5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1nnc([C@@H]2CCCN2C(=O)Nc2ccc(F)c(Cl)c2)s1.

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

The InChIKey is DDOOERGDKYWZPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16Cl2FN5O2S/c21-11-3-1-4-12(9-11)24-17(29)19-27-26-18(31-19)16-5-2-8-28(16)20(30)25-13-6-7-15(23)14(22)10-13/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,24,29)(H,25,30)/t16-/m0/s1.

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

5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 480.35 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).