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

C24H18ClN5O4S — CID 93099979

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

N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide (PubChem CID 93099979) has the molecular formula C24H18ClN5O4S and a molecular weight of 507.96 g/mol. Its IUPAC name is N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
• PubChem CID: 93099979
• Molecular Formula: C24H18ClN5O4S
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.08
• IUPAC Name: N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
• SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H18ClN5O4S/c25-18-10-6-17(7-11-18)23-28-29-24(35-23)27-22(32)20(14-15-4-2-1-3-5-15)26-21(31)16-8-12-19(13-9-16)30(33)34/h1-13,20H,14H2,(H,26,31)(H,27,29,32)/t20-/m1/s1
• InChIKey: MQXWFIVNQZUHSA-HXUWFJFHSA-N
• XLogP: 4.75
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide (CID 93099979) is N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide.

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

The canonical SMILES for N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide is O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is MQXWFIVNQZUHSA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H18ClN5O4S/c25-18-10-6-17(7-11-18)23-28-29-24(35-23)27-22(32)20(14-15-4-2-1-3-5-15)26-21(31)16-8-12-19(13-9-16)30(33)34/h1-13,20H,14H2,(H,26,31)(H,27,29,32)/t20-/m1/s1.

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

N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide has a molecular weight of 507.96 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 93099979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).