N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide

C21H20BrClN4O2S — CID 3946522

About N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide

N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide (PubChem CID 3946522) has the molecular formula C21H20BrClN4O2S and a molecular weight of 507.84 g/mol. Its IUPAC name is N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide
• PubChem CID: 3946522
• Molecular Formula: C21H20BrClN4O2S
• Molecular Weight: 507.84 g/mol
• Exact Mass: 506.02
• IUPAC Name: N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide
• SMILES: CCC(C)C(NC(=O)c1cccc(Cl)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
• InChI: InChI=1S/C21H20BrClN4O2S/c1-3-12(2)17(24-18(28)14-5-4-6-16(23)11-14)19(29)25-21-27-26-20(30-21)13-7-9-15(22)10-8-13/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29)
• InChIKey: ZGOWHMDUKSERLB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.84
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide (CID 3946522) is N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide.

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

The canonical SMILES for N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide is CCC(C)C(NC(=O)c1cccc(Cl)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1.

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

The InChIKey is ZGOWHMDUKSERLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O2S/c1-3-12(2)17(24-18(28)14-5-4-6-16(23)11-14)19(29)25-21-27-26-20(30-21)13-7-9-15(22)10-8-13/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29).

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

N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide has a molecular weight of 507.84 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 3946522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).