1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea

C25H26F6N6OS — CID 5015037

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (PubChem CID 5015037) has the molecular formula C25H26F6N6OS and a molecular weight of 572.58 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• PubChem CID: 5015037
• Molecular Formula: C25H26F6N6OS
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.18
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
• SMILES: Cc1ccc(Cc2nsc(N3CCN(CCNC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2)cc1
• InChI: InChI=1S/C25H26F6N6OS/c1-16-2-4-17(5-3-16)12-21-34-23(39-35-21)37-10-8-36(9-11-37)7-6-32-22(38)33-20-14-18(24(26,27)28)13-19(15-20)25(29,30)31/h2-5,13-15H,6-12H2,1H3,(H2,32,33,38)
• InChIKey: VHPFEKOCDRBWHY-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea (CID 5015037) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is Cc1ccc(Cc2nsc(N3CCN(CCNC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2)cc1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?

The InChIKey is VHPFEKOCDRBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N6OS/c1-16-2-4-17(5-3-16)12-21-34-23(39-35-21)37-10-8-36(9-11-37)7-6-32-22(38)33-20-14-18(24(26,27)28)13-19(15-20)25(29,30)31/h2-5,13-15H,6-12H2,1H3,(H2,32,33,38).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 572.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 5015037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).