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

C26H31BrN4O2S — CID 98396617

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

N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide (PubChem CID 98396617) has the molecular formula C26H31BrN4O2S and a molecular weight of 543.53 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide
• PubChem CID: 98396617
• Molecular Formula: C26H31BrN4O2S
• Molecular Weight: 543.53 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide
• SMILES: CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
• InChI: InChI=1S/C26H31BrN4O2S/c1-2-3-4-5-6-10-13-23(32)28-22(18-19-11-8-7-9-12-19)24(33)29-26-31-30-25(34-26)20-14-16-21(27)17-15-20/h7-9,11-12,14-17,22H,2-6,10,13,18H2,1H3,(H,28,32)(H,29,31,33)/t22-/m0/s1
• InChIKey: JUXFSJRLNZMCJJ-QFIPXVFZSA-N
• XLogP: 6.38
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	6.38
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-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide?

The IUPAC name of N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide (CID 98396617) is N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide.

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

The canonical SMILES for N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide is CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1.

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

The InChIKey is JUXFSJRLNZMCJJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31BrN4O2S/c1-2-3-4-5-6-10-13-23(32)28-22(18-19-11-8-7-9-12-19)24(33)29-26-31-30-25(34-26)20-14-16-21(27)17-15-20/h7-9,11-12,14-17,22H,2-6,10,13,18H2,1H3,(H,28,32)(H,29,31,33)/t22-/m0/s1.

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

N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide has a molecular weight of 543.53 g/mol, XLogP of 6.38, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]nonanamide is sourced from PubChem (CID 98396617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).