(6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone

C15H13F3N2O2S — CID 125143108

IUPAC(6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc(F)cc2)n1)N1CCOCC(F)(F)C1
InChIInChI=1S/C15H13F3N2O2S/c16-11-3-1-10(2-4-11)13-19-12(7-23-13)14(21)20-5-6-22-9-15(17,18)8-20/h1-4,7H,5-6,8-9H2
InChIKeyQMZJAIYBZHJCLY-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.06
Rot. Bonds2

About (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone

(6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 125143108) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID125143108
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Name(6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc(F)cc2)n1)N1CCOCC(F)(F)C1
InChIInChI=1S/C15H13F3N2O2S/c16-11-3-1-10(2-4-11)13-19-12(7-23-13)14(21)20-5-6-22-9-15(17,18)8-20/h1-4,7H,5-6,8-9H2
InChIKeyQMZJAIYBZHJCLY-UHFFFAOYSA-N
XLogP3.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 120819745
2-(4-fluorophenyl)-N-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 78892236
methyl 1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylazetidine-3-carboxylate
CID 126422946
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434177
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
morpholin-4-yl-[2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
CID 53145852
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 46066040
azepan-1-yl-[1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]methanone
CID 17392352
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 25356068
1-[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55615545
morpholin-4-yl-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-4-yl]methanone
CID 42865751
(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 78892405

Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone (CID 125143108) is (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2ccc(F)cc2)n1)N1CCOCC(F)(F)C1.
What is the InChIKey of (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is QMZJAIYBZHJCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c16-11-3-1-10(2-4-11)13-19-12(7-23-13)14(21)20-5-6-22-9-15(17,18)8-20/h1-4,7H,5-6,8-9H2.
What are the key properties of (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
(6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 342.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-1,4-oxazepan-4-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 125143108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).