N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

C23H25ClN4O2S — CID 92961246

About N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 92961246) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 92961246
• Molecular Formula: C23H25ClN4O2S
• Molecular Weight: 457.00 g/mol
• Exact Mass: 456.14
• IUPAC Name: N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C23H25ClN4O2S/c1-2-3-5-13-20(29)25-19(14-16-9-6-4-7-10-16)21(30)26-23-28-27-22(31-23)17-11-8-12-18(24)15-17/h4,6-12,15,19H,2-3,5,13-14H2,1H3,(H,25,29)(H,26,28,30)/t19-/m0/s1
• InChIKey: RWIWTLXHDXHTQT-IBGZPJMESA-N
• XLogP: 5.10
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.00
LogP ≤ 5	5.10
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-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 92961246) is N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.

What is the InChIKey of N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is RWIWTLXHDXHTQT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-2-3-5-13-20(29)25-19(14-16-9-6-4-7-10-16)21(30)26-23-28-27-22(31-23)17-11-8-12-18(24)15-17/h4,6-12,15,19H,2-3,5,13-14H2,1H3,(H,25,29)(H,26,28,30)/t19-/m0/s1.

What are the key properties of N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 457.00 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 92961246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).