4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C20H14F2N4OS2 — CID 142915621

About 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 142915621) has the molecular formula C20H14F2N4OS2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 142915621
• Molecular Formula: C20H14F2N4OS2
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.06
• IUPAC Name: 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccc2c(Sc3nnc(NC(=O)c4ccc(C(F)F)cc4)s3)ccnc2c1
• InChI: InChI=1S/C20H14F2N4OS2/c1-11-2-7-14-15(10-11)23-9-8-16(14)28-20-26-25-19(29-20)24-18(27)13-5-3-12(4-6-13)17(21)22/h2-10,17H,1H3,(H,24,25,27)
• InChIKey: REJLGKHARMEIQT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 142915621) is 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc2c(Sc3nnc(NC(=O)c4ccc(C(F)F)cc4)s3)ccnc2c1.

What is the InChIKey of 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is REJLGKHARMEIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS2/c1-11-2-7-14-15(10-11)23-9-8-16(14)28-20-26-25-19(29-20)24-18(27)13-5-3-12(4-6-13)17(21)22/h2-10,17H,1H3,(H,24,25,27).

What are the key properties of 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 142915621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).