2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C24H19ClFN5O2S — CID 3562395

About 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 3562395) has the molecular formula C24H19ClFN5O2S and a molecular weight of 495.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• PubChem CID: 3562395
• Molecular Formula: C24H19ClFN5O2S
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.09
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• SMILES: O=C(Nc1ccc(Cl)cc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C24H19ClFN5O2S/c25-17-8-12-19(13-9-17)27-23(33)28-20(14-15-4-2-1-3-5-15)21(32)29-24-31-30-22(34-24)16-6-10-18(26)11-7-16/h1-13,20H,14H2,(H2,27,28,33)(H,29,31,32)
• InChIKey: JIMBNXFCMSDRKX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 3562395) is 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(Nc1ccc(Cl)cc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.

What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The InChIKey is JIMBNXFCMSDRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2S/c25-17-8-12-19(13-9-17)27-23(33)28-20(14-15-4-2-1-3-5-15)21(32)29-24-31-30-22(34-24)16-6-10-18(26)11-7-16/h1-13,20H,14H2,(H2,27,28,33)(H,29,31,32).

What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 495.97 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 3562395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).