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

C27H25F3N6O3S2 — CID 162572561

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

2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 162572561) has the molecular formula C27H25F3N6O3S2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 162572561
• Molecular Formula: C27H25F3N6O3S2
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.14
• IUPAC Name: 2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(C2CCC[C@H](c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)C2)s1
• InChI: InChI=1S/C27H25F3N6O3S2/c28-27(29,30)39-20-11-4-8-17(12-20)14-22(38)32-26-36-34-24(41-26)19-10-5-9-18(15-19)23-33-35-25(40-23)31-21(37)13-16-6-2-1-3-7-16/h1-4,6-8,11-12,18-19H,5,9-10,13-15H2,(H,31,35,37)(H,32,36,38)/t18?,19-/m0/s1
• InChIKey: CQLFTFOTSPRNKJ-GGYWPGCISA-N
• XLogP: 6.09
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 162572561) is 2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1nnc(C2CCC[C@H](c3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)C2)s1.

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

The InChIKey is CQLFTFOTSPRNKJ-GGYWPGCISA-N. The full InChI is InChI=1S/C27H25F3N6O3S2/c28-27(29,30)39-20-11-4-8-17(12-20)14-22(38)32-26-36-34-24(41-26)19-10-5-9-18(15-19)23-33-35-25(40-23)31-21(37)13-16-6-2-1-3-7-16/h1-4,6-8,11-12,18-19H,5,9-10,13-15H2,(H,31,35,37)(H,32,36,38)/t18?,19-/m0/s1.

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

2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 602.66 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 162572561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).