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

C25H21N5O5S — CID 42662228

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

N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide (PubChem CID 42662228) has the molecular formula C25H21N5O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
• PubChem CID: 42662228
• Molecular Formula: C25H21N5O5S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.13
• IUPAC Name: N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
• SMILES: COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc([N+](=O)[O-])cc3)s2)c1
• InChI: InChI=1S/C25H21N5O5S/c1-35-20-9-5-8-18(15-20)24-28-29-25(36-24)27-23(32)21(14-16-6-3-2-4-7-16)26-22(31)17-10-12-19(13-11-17)30(33)34/h2-13,15,21H,14H2,1H3,(H,26,31)(H,27,29,32)
• InChIKey: ZOZYGKNAEFCBIT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide (CID 42662228) is N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide.

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

The canonical SMILES for N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide is COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc([N+](=O)[O-])cc3)s2)c1.

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

The InChIKey is ZOZYGKNAEFCBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S/c1-35-20-9-5-8-18(15-20)24-28-29-25(36-24)27-23(32)21(14-16-6-3-2-4-7-16)26-22(31)17-10-12-19(13-11-17)30(33)34/h2-13,15,21H,14H2,1H3,(H,26,31)(H,27,29,32).

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

N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide has a molecular weight of 503.54 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 42662228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).