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

C22H31ClN4O2S — CID 4679515

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

N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide (PubChem CID 4679515) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
• PubChem CID: 4679515
• Molecular Formula: C22H31ClN4O2S
• Molecular Weight: 451.04 g/mol
• Exact Mass: 450.19
• IUPAC Name: N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(C)CC
• InChI: InChI=1S/C22H31ClN4O2S/c1-4-6-7-8-9-10-18(28)24-19(15(3)5-2)20(29)25-22-27-26-21(30-22)16-11-13-17(23)14-12-16/h11-15,19H,4-10H2,1-3H3,(H,24,28)(H,25,27,29)
• InChIKey: XAKQLNGTXOKGCJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.04
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide (CID 4679515) is N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide.

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

The canonical SMILES for N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide is CCCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(C)CC.

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

The InChIKey is XAKQLNGTXOKGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2S/c1-4-6-7-8-9-10-18(28)24-19(15(3)5-2)20(29)25-22-27-26-21(30-22)16-11-13-17(23)14-12-16/h11-15,19H,4-10H2,1-3H3,(H,24,28)(H,25,27,29).

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

N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide has a molecular weight of 451.04 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide is sourced from PubChem (CID 4679515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).