4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide

C28H28N4O2S — CID 93097282

About 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide

4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93097282) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 93097282
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
• SMILES: CCc1ccc(C(=O)N(CCC(=O)Nc2nnc(-c3ccccc3)s2)[C@@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C28H28N4O2S/c1-3-21-14-16-24(17-15-21)27(34)32(20(2)22-10-6-4-7-11-22)19-18-25(33)29-28-31-30-26(35-28)23-12-8-5-9-13-23/h4-17,20H,3,18-19H2,1-2H3,(H,29,31,33)/t20-/m0/s1
• InChIKey: GRCHQUJADYJPMZ-FQEVSTJZSA-N
• XLogP: 6.00
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide (CID 93097282) is 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide.

What is the SMILES notation for 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide?

The canonical SMILES for 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide is CCc1ccc(C(=O)N(CCC(=O)Nc2nnc(-c3ccccc3)s2)[C@@H](C)c2ccccc2)cc1.

What is the InChIKey of 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide?

The InChIKey is GRCHQUJADYJPMZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-3-21-14-16-24(17-15-21)27(34)32(20(2)22-10-6-4-7-11-22)19-18-25(33)29-28-31-30-26(35-28)23-12-8-5-9-13-23/h4-17,20H,3,18-19H2,1-2H3,(H,29,31,33)/t20-/m0/s1.

What are the key properties of 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide?

4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 484.63 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93097282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).