2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C30H34N6O2S2 — CID 118444073

About 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118444073) has the molecular formula C30H34N6O2S2 and a molecular weight of 574.78 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 118444073
• Molecular Formula: C30H34N6O2S2
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CCc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(CC)cc5)s4)C3)s2)cc1
• InChI: InChI=1S/C30H34N6O2S2/c1-3-19-8-12-21(13-9-19)16-25(37)31-29-35-33-27(39-29)23-6-5-7-24(18-23)28-34-36-30(40-28)32-26(38)17-22-14-10-20(4-2)11-15-22/h8-15,23-24H,3-7,16-18H2,1-2H3,(H,31,35,37)(H,32,36,38)/t23-,24-/m0/s1
• InChIKey: QQMWXFFQWXHJKW-ZEQRLZLVSA-N
• XLogP: 6.32
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118444073) is 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CCc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(CC)cc5)s4)C3)s2)cc1.

What is the InChIKey of 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is QQMWXFFQWXHJKW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H34N6O2S2/c1-3-19-8-12-21(13-9-19)16-25(37)31-29-35-33-27(39-29)23-6-5-7-24(18-23)28-34-36-30(40-28)32-26(38)17-22-14-10-20(4-2)11-15-22/h8-15,23-24H,3-7,16-18H2,1-2H3,(H,31,35,37)(H,32,36,38)/t23-,24-/m0/s1.

What are the key properties of 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 574.78 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118444073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).