2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol

C15H18F3N3OS — CID 109380288

IUPAC2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol
SMILESCc1nc(N(C)C)sc1CNC(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H18F3N3OS/c1-8-13(23-15(20-8)21(2)3)6-19-12(7-22)9-4-10(16)14(18)11(17)5-9/h4-5,12,19,22H,6-7H2,1-3H3
InChIKeyQQXOAOAGUYNNGB-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.76
Rot. Bonds6

About 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol

2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol (PubChem CID 109380288) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol
PubChem CID109380288
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC Name2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol
SMILESCc1nc(N(C)C)sc1CNC(CO)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H18F3N3OS/c1-8-13(23-15(20-8)21(2)3)6-19-12(7-22)9-4-10(16)14(18)11(17)5-9/h4-5,12,19,22H,6-7H2,1-3H3
InChIKeyQQXOAOAGUYNNGB-UHFFFAOYSA-N
XLogP2.76
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The IUPAC name of 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol (CID 109380288) is 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The canonical SMILES for 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol is Cc1nc(N(C)C)sc1CNC(CO)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
The InChIKey is QQXOAOAGUYNNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-8-13(23-15(20-8)21(2)3)6-19-12(7-22)9-4-10(16)14(18)11(17)5-9/h4-5,12,19,22H,6-7H2,1-3H3.
What are the key properties of 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol?
2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol has a molecular weight of 345.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]methylamino]-2-(3,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 109380288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).