4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C21H25F3N4OS — CID 58791427

IUPAC4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cnc[nH]3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H25F3N4OS/c1-2-3-4-5-6-7-10-29-19-9-8-15(11-16(19)21(22,23)24)27-20-28-18(13-30-20)17-12-25-14-26-17/h8-9,11-14H,2-7,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyFMPUUNMTXVWDPI-UHFFFAOYSA-N
MW438.52 g/mol
LogP7.03
Rot. Bonds11

About 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 58791427) has the molecular formula C21H25F3N4OS and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID58791427
Molecular FormulaC21H25F3N4OS
Molecular Weight438.52 g/mol
Exact Mass438.17
IUPAC Name4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cnc[nH]3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H25F3N4OS/c1-2-3-4-5-6-7-10-29-19-9-8-15(11-16(19)21(22,23)24)27-20-28-18(13-30-20)17-12-25-14-26-17/h8-9,11-14H,2-7,10H2,1H3,(H,25,26)(H,27,28)
InChIKeyFMPUUNMTXVWDPI-UHFFFAOYSA-N
XLogP7.03
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 57.03
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-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 58791427) is 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3cnc[nH]3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is FMPUUNMTXVWDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4OS/c1-2-3-4-5-6-7-10-29-19-9-8-15(11-16(19)21(22,23)24)27-20-28-18(13-30-20)17-12-25-14-26-17/h8-9,11-14H,2-7,10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 438.52 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58791427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).