2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one

C14H19F3N2OS — CID 106782556

IUPAC2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESCC(C)(C(=O)c1cnc(C(F)(F)F)s1)N1CCCCCC1
InChIInChI=1S/C14H19F3N2OS/c1-13(2,19-7-5-3-4-6-8-19)11(20)10-9-18-12(21-10)14(15,16)17/h9H,3-8H2,1-2H3
InChIKeyWVZIZNZKHZNJDJ-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.00
Rot. Bonds3

About 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one

2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (PubChem CID 106782556) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
PubChem CID106782556
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESCC(C)(C(=O)c1cnc(C(F)(F)F)s1)N1CCCCCC1
InChIInChI=1S/C14H19F3N2OS/c1-13(2,19-7-5-3-4-6-8-19)11(20)10-9-18-12(21-10)14(15,16)17/h9H,3-8H2,1-2H3
InChIKeyWVZIZNZKHZNJDJ-UHFFFAOYSA-N
XLogP4.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (CID 106782556) is 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is CC(C)(C(=O)c1cnc(C(F)(F)F)s1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is WVZIZNZKHZNJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-13(2,19-7-5-3-4-6-8-19)11(20)10-9-18-12(21-10)14(15,16)17/h9H,3-8H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 320.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 106782556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).