N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine

C20H19F3N2O3S — CID 162577797

IUPACN,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCN(O)O)cc1
InChIInChI=1S/C20H19F3N2O3S/c1-13-18(12-28-17-8-2-14(3-9-17)10-11-25(26)27)29-19(24-13)15-4-6-16(7-5-15)20(21,22)23/h2-9,26-27H,10-12H2,1H3
InChIKeyIJDNYUAYBHDSOT-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.34
Rot. Bonds7

About N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine

N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine (PubChem CID 162577797) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine.

Molecular Properties

Compound NameN,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
PubChem CID162577797
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC NameN,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCN(O)O)cc1
InChIInChI=1S/C20H19F3N2O3S/c1-13-18(12-28-17-8-2-14(3-9-17)10-11-25(26)27)29-19(24-13)15-4-6-16(7-5-15)20(21,22)23/h2-9,26-27H,10-12H2,1H3
InChIKeyIJDNYUAYBHDSOT-UHFFFAOYSA-N
XLogP5.34
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine?
The IUPAC name of N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine (CID 162577797) is N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine.
What is the SMILES notation for N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine?
The canonical SMILES for N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCN(O)O)cc1.
What is the InChIKey of N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine?
The InChIKey is IJDNYUAYBHDSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-13-18(12-28-17-8-2-14(3-9-17)10-11-25(26)27)29-19(24-13)15-4-6-16(7-5-15)20(21,22)23/h2-9,26-27H,10-12H2,1H3.
What are the key properties of N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine?
N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine has a molecular weight of 424.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine is sourced from PubChem (CID 162577797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).