(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

C14H19F3N2O2S — CID 95203477

IUPAC(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc([C@](O)(CC(=O)N2CCCCCC2)C(F)(F)F)n1
InChIInChI=1S/C14H19F3N2O2S/c1-10-9-22-12(18-10)13(21,14(15,16)17)8-11(20)19-6-4-2-3-5-7-19/h9,21H,2-8H2,1H3/t13-/m1/s1
InChIKeyWPCWMENALXSJQY-CYBMUJFWSA-N
MW336.38 g/mol
LogP2.99
Rot. Bonds3

About (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 95203477) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID95203477
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc([C@](O)(CC(=O)N2CCCCCC2)C(F)(F)F)n1
InChIInChI=1S/C14H19F3N2O2S/c1-10-9-22-12(18-10)13(21,14(15,16)17)8-11(20)19-6-4-2-3-5-7-19/h9,21H,2-8H2,1H3/t13-/m1/s1
InChIKeyWPCWMENALXSJQY-CYBMUJFWSA-N
XLogP2.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 95203477) is (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc([C@](O)(CC(=O)N2CCCCCC2)C(F)(F)F)n1.
What is the InChIKey of (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is WPCWMENALXSJQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-10-9-22-12(18-10)13(21,14(15,16)17)8-11(20)19-6-4-2-3-5-7-19/h9,21H,2-8H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 336.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 95203477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).