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

C19H17N5O5S — CID 3558728

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

N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 3558728) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
• PubChem CID: 3558728
• Molecular Formula: C19H17N5O5S
• Molecular Weight: 427.44 g/mol
• Exact Mass: 427.10
• IUPAC Name: N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
• SMILES: COc1ccc(-c2nnc(NC(=O)C(C)NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1
• InChI: InChI=1S/C19H17N5O5S/c1-11(20-17(26)13-4-3-5-14(10-13)24(27)28)16(25)21-19-23-22-18(30-19)12-6-8-15(29-2)9-7-12/h3-11H,1-2H3,(H,20,26)(H,21,23,25)
• InChIKey: VYFMGVGZYCHJHG-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.44
LogP ≤ 5	2.88
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-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?

The IUPAC name of N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 3558728) is N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

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

The canonical SMILES for N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is COc1ccc(-c2nnc(NC(=O)C(C)NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1.

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

The InChIKey is VYFMGVGZYCHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-11(20-17(26)13-4-3-5-14(10-13)24(27)28)16(25)21-19-23-22-18(30-19)12-6-8-15(29-2)9-7-12/h3-11H,1-2H3,(H,20,26)(H,21,23,25).

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

N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 427.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3558728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).