4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine

C24H27F4N3OS — CID 58791358

IUPAC4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(F)cc3)c(N)s2)cc1C(F)(F)F
InChIInChI=1S/C24H27F4N3OS/c1-2-3-4-5-6-7-14-32-20-13-12-18(15-19(20)24(26,27)28)30-23-31-21(22(29)33-23)16-8-10-17(25)11-9-16/h8-13,15H,2-7,14,29H2,1H3,(H,30,31)
InChIKeyYSMBDJBOWIRHFO-UHFFFAOYSA-N
MW481.56 g/mol
LogP8.03
Rot. Bonds11

About 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine

4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine (PubChem CID 58791358) has the molecular formula C24H27F4N3OS and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine
PubChem CID58791358
Molecular FormulaC24H27F4N3OS
Molecular Weight481.56 g/mol
Exact Mass481.18
IUPAC Name4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(F)cc3)c(N)s2)cc1C(F)(F)F
InChIInChI=1S/C24H27F4N3OS/c1-2-3-4-5-6-7-14-32-20-13-12-18(15-19(20)24(26,27)28)30-23-31-21(22(29)33-23)16-8-10-17(25)11-9-16/h8-13,15H,2-7,14,29H2,1H3,(H,30,31)
InChIKeyYSMBDJBOWIRHFO-UHFFFAOYSA-N
XLogP8.03
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine?
The IUPAC name of 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine (CID 58791358) is 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine?
The canonical SMILES for 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine is CCCCCCCCOc1ccc(Nc2nc(-c3ccc(F)cc3)c(N)s2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine?
The InChIKey is YSMBDJBOWIRHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3OS/c1-2-3-4-5-6-7-14-32-20-13-12-18(15-19(20)24(26,27)28)30-23-31-21(22(29)33-23)16-8-10-17(25)11-9-16/h8-13,15H,2-7,14,29H2,1H3,(H,30,31).
What are the key properties of 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine?
4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine has a molecular weight of 481.56 g/mol, XLogP of 8.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine is sourced from PubChem (CID 58791358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).