(6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

C14H15F3N4O3S — CID 70760304

IUPAC(6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCOCC(O)C3)cs2)n1
InChIInChI=1S/C14H15F3N4O3S/c1-8-4-11(14(15,16)17)21(19-8)13-18-10(7-25-13)12(23)20-2-3-24-6-9(22)5-20/h4,7,9,22H,2-3,5-6H2,1H3
InChIKeySTDWZEMSTBWMKL-UHFFFAOYSA-N
MW376.36 g/mol
LogP1.49
Rot. Bonds2

About (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

(6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 70760304) has the molecular formula C14H15F3N4O3S and a molecular weight of 376.36 g/mol. Its IUPAC name is (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID70760304
Molecular FormulaC14H15F3N4O3S
Molecular Weight376.36 g/mol
Exact Mass376.08
IUPAC Name(6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCOCC(O)C3)cs2)n1
InChIInChI=1S/C14H15F3N4O3S/c1-8-4-11(14(15,16)17)21(19-8)13-18-10(7-25-13)12(23)20-2-3-24-6-9(22)5-20/h4,7,9,22H,2-3,5-6H2,1H3
InChIKeySTDWZEMSTBWMKL-UHFFFAOYSA-N
XLogP1.49
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (CID 70760304) is (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCOCC(O)C3)cs2)n1.
What is the InChIKey of (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is STDWZEMSTBWMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3S/c1-8-4-11(14(15,16)17)21(19-8)13-18-10(7-25-13)12(23)20-2-3-24-6-9(22)5-20/h4,7,9,22H,2-3,5-6H2,1H3.
What are the key properties of (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
(6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 376.36 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,4-oxazepan-4-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 70760304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).