4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide

C21H22N4O2S — CID 3553159

About 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide

4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 3553159) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 3553159
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
• SMILES: CCc1ccc(C(=O)NC(C)C(=O)Nc2nnc(-c3cccc(C)c3)s2)cc1
• InChI: InChI=1S/C21H22N4O2S/c1-4-15-8-10-16(11-9-15)19(27)22-14(3)18(26)23-21-25-24-20(28-21)17-7-5-6-13(2)12-17/h5-12,14H,4H2,1-3H3,(H,22,27)(H,23,25,26)
• InChIKey: DXJQJNJLXGOTKY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 3553159) is 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide.

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

The canonical SMILES for 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide is CCc1ccc(C(=O)NC(C)C(=O)Nc2nnc(-c3cccc(C)c3)s2)cc1.

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

The InChIKey is DXJQJNJLXGOTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-15-8-10-16(11-9-15)19(27)22-14(3)18(26)23-21-25-24-20(28-21)17-7-5-6-13(2)12-17/h5-12,14H,4H2,1-3H3,(H,22,27)(H,23,25,26).

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

4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 394.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 3553159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).