4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C21H20ClF3N2OS — CID 58791993

IUPAC4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N2OS/c1-2-3-6-11-28-19-10-9-14(12-16(19)21(23,24)25)26-20-27-18(13-29-20)15-7-4-5-8-17(15)22/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,26,27)
InChIKeyHBRAXLJPYTZKHX-UHFFFAOYSA-N
MW440.92 g/mol
LogP7.79
Rot. Bonds8

About 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 58791993) has the molecular formula C21H20ClF3N2OS and a molecular weight of 440.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID58791993
Molecular FormulaC21H20ClF3N2OS
Molecular Weight440.92 g/mol
Exact Mass440.09
IUPAC Name4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N2OS/c1-2-3-6-11-28-19-10-9-14(12-16(19)21(23,24)25)26-20-27-18(13-29-20)15-7-4-5-8-17(15)22/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,26,27)
InChIKeyHBRAXLJPYTZKHX-UHFFFAOYSA-N
XLogP7.79
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.92
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
CID 87078100
3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
CID 58791561
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
CID 58791436
4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791870
4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
4-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
CID 58791946
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid
CID 58791994
4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
CID 58791906
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 58910459

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 58791993) is 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is HBRAXLJPYTZKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2OS/c1-2-3-6-11-28-19-10-9-14(12-16(19)21(23,24)25)26-20-27-18(13-29-20)15-7-4-5-8-17(15)22/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,26,27).
What are the key properties of 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 440.92 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58791993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).