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

C21H19Cl3N4O2S — CID 93100064

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

3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 93100064) has the molecular formula C21H19Cl3N4O2S and a molecular weight of 497.84 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 93100064
• Molecular Formula: C21H19Cl3N4O2S
• Molecular Weight: 497.84 g/mol
• Exact Mass: 496.03
• IUPAC Name: 3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CC[C@@H](C)[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H19Cl3N4O2S/c1-3-11(2)17(25-18(29)13-8-15(23)10-16(24)9-13)19(30)26-21-28-27-20(31-21)12-4-6-14(22)7-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)/t11-,17+/m1/s1
• InChIKey: ADGGQEZIZZHLIB-DIFFPNOSSA-N
• XLogP: 5.95
• 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	497.84
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 93100064) is 3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

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

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

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

The InChIKey is ADGGQEZIZZHLIB-DIFFPNOSSA-N. The full InChI is InChI=1S/C21H19Cl3N4O2S/c1-3-11(2)17(25-18(29)13-8-15(23)10-16(24)9-13)19(30)26-21-28-27-20(31-21)12-4-6-14(22)7-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)/t11-,17+/m1/s1.

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

3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 497.84 g/mol, XLogP of 5.95, 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-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 93100064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).