N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C17H16ClFN4OS3 — CID 24562930

About N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 24562930) has the molecular formula C17H16ClFN4OS3 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 24562930
• Molecular Formula: C17H16ClFN4OS3
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.02
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1ccc(Cl)cc1F
• InChI: InChI=1S/C17H16ClFN4OS3/c1-10(15(24)21-14-5-4-11(18)9-13(14)19)26-17-23-22-16(27-17)20-7-6-12-3-2-8-25-12/h2-5,8-10H,6-7H2,1H3,(H,20,22)(H,21,24)
• InChIKey: FKUHJPMNCYQCPI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 24562930) is N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1ccc(Cl)cc1F.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is FKUHJPMNCYQCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4OS3/c1-10(15(24)21-14-5-4-11(18)9-13(14)19)26-17-23-22-16(27-17)20-7-6-12-3-2-8-25-12/h2-5,8-10H,6-7H2,1H3,(H,20,22)(H,21,24).

What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 442.99 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24562930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).