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

C21H18ClF2N5O2S — CID 95071044

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

5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071044) has the molecular formula C21H18ClF2N5O2S and a molecular weight of 477.92 g/mol. Its IUPAC name is 5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95071044
• Molecular Formula: C21H18ClF2N5O2S
• Molecular Weight: 477.92 g/mol
• Exact Mass: 477.08
• IUPAC Name: 5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc(F)c(F)c2)s1
• InChI: InChI=1S/C21H18ClF2N5O2S/c1-11-4-5-12(22)9-16(11)26-21(31)29-8-2-3-17(29)19-27-28-20(32-19)18(30)25-13-6-7-14(23)15(24)10-13/h4-7,9-10,17H,2-3,8H2,1H3,(H,25,30)(H,26,31)/t17-/m0/s1
• InChIKey: XDOHLMIGBAHDCP-KRWDZBQOSA-N
• XLogP: 5.40
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.92
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95071044) is 5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc(F)c(F)c2)s1.

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

The InChIKey is XDOHLMIGBAHDCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2S/c1-11-4-5-12(22)9-16(11)26-21(31)29-8-2-3-17(29)19-27-28-20(32-19)18(30)25-13-6-7-14(23)15(24)10-13/h4-7,9-10,17H,2-3,8H2,1H3,(H,25,30)(H,26,31)/t17-/m0/s1.

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

5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 477.92 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).