3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

C21H19Cl2FN4O2S — CID 42663097

About 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 42663097) has the molecular formula C21H19Cl2FN4O2S and a molecular weight of 481.38 g/mol. Its IUPAC name is 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 42663097
• Molecular Formula: C21H19Cl2FN4O2S
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.06
• IUPAC Name: 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CCC(C)C(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C21H19Cl2FN4O2S/c1-3-11(2)17(25-18(29)13-8-14(22)10-15(23)9-13)19(30)26-21-28-27-20(31-21)12-4-6-16(24)7-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)
• InChIKey: OFTDQFFDYJGUND-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 42663097) is 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is CCC(C)C(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.

What is the InChIKey of 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is OFTDQFFDYJGUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O2S/c1-3-11(2)17(25-18(29)13-8-14(22)10-15(23)9-13)19(30)26-21-28-27-20(31-21)12-4-6-16(24)7-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30).

What are the key properties of 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?

3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 481.38 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 42663097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).