N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine

C24H27ClF3N3O2S — CID 143118148

IUPACN-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCNCNO)c(Cl)c1
InChIInChI=1S/C24H27ClF3N3O2S/c1-2-3-4-21-22(34-23(31-21)17-5-8-18(9-6-17)24(26,27)28)14-33-19-10-7-16(20(25)13-19)11-12-29-15-30-32/h5-10,13,29-30,32H,2-4,11-12,14-15H2,1H3
InChIKeyHFZDFOUOLOUANA-UHFFFAOYSA-N
MW514.01 g/mol
LogP6.47
Rot. Bonds12

About N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine

N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine (PubChem CID 143118148) has the molecular formula C24H27ClF3N3O2S and a molecular weight of 514.01 g/mol. Its IUPAC name is N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine.

Molecular Properties

Compound NameN-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine
PubChem CID143118148
Molecular FormulaC24H27ClF3N3O2S
Molecular Weight514.01 g/mol
Exact Mass513.15
IUPAC NameN-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCNCNO)c(Cl)c1
InChIInChI=1S/C24H27ClF3N3O2S/c1-2-3-4-21-22(34-23(31-21)17-5-8-18(9-6-17)24(26,27)28)14-33-19-10-7-16(20(25)13-19)11-12-29-15-30-32/h5-10,13,29-30,32H,2-4,11-12,14-15H2,1H3
InChIKeyHFZDFOUOLOUANA-UHFFFAOYSA-N
XLogP6.47
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.01
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
CID 16746111
N-((2-(2-chlorophenyl)-4-methylthiazol-5-yl)methyl)-2-(4-fluorophenoxy)acetamide
CID 71795605
5-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-3H-1,3,4-oxadiazol-2-one
CID 11352731
4-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-thiazole-2-carbothioamide
CID 16038084
4-Butyl-5-[[3-chloro-4-(hydroperoxymethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 58939116
CID 59295425
CID 59295425
CID 59295431
CID 59295431
4-{2-[4-Butyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-yl]-ethoxy}-2-chloro-benzonitrile
CID 59296127
2-fluoro-N'-hydroxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
CID 59296144
{4-[4-Butyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-2-chloro-phenyl}-methanol
CID 59296145
{4-[4-Butyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-2-chloro-phenyl]-acetonitrile
CID 59296146
3-[[4-[[4-Butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one
CID 59296149

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine?
The IUPAC name of N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine (CID 143118148) is N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine.
What is the SMILES notation for N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine?
The canonical SMILES for N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCNCNO)c(Cl)c1.
What is the InChIKey of N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine?
The InChIKey is HFZDFOUOLOUANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N3O2S/c1-2-3-4-21-22(34-23(31-21)17-5-8-18(9-6-17)24(26,27)28)14-33-19-10-7-16(20(25)13-19)11-12-29-15-30-32/h5-10,13,29-30,32H,2-4,11-12,14-15H2,1H3.
What are the key properties of N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine?
N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine has a molecular weight of 514.01 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine is sourced from PubChem (CID 143118148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).