4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one

C14H20N2O2S — CID 107300658

IUPAC4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CCSC(C)(C)CC2)cc1=O
InChIInChI=1S/C14H20N2O2S/c1-14(2)5-7-16(8-9-19-14)13(18)11-4-6-15(3)12(17)10-11/h4,6,10H,5,7-9H2,1-3H3
InChIKeyHZCOFTBFUCEJIW-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.74
Rot. Bonds1

About 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one

4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one (PubChem CID 107300658) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
PubChem CID107300658
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CCSC(C)(C)CC2)cc1=O
InChIInChI=1S/C14H20N2O2S/c1-14(2)5-7-16(8-9-19-14)13(18)11-4-6-15(3)12(17)10-11/h4,6,10H,5,7-9H2,1-3H3
InChIKeyHZCOFTBFUCEJIW-UHFFFAOYSA-N
XLogP1.74
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
1-methyl-4-(2,2,6,6-tetramethylmorpholine-4-carbonyl)pyridin-2-one
CID 102737698
1-methyl-4-[4-(methylamino)piperidine-1-carbonyl]pyridin-2-one
CID 113263745
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 79411364
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 107457765
1-methyl-4-(spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)pyridin-2-one
CID 136554118
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 107300693
4-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 133120517

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one (CID 107300658) is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one is Cn1ccc(C(=O)N2CCSC(C)(C)CC2)cc1=O.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one?
The InChIKey is HZCOFTBFUCEJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2)5-7-16(8-9-19-14)13(18)11-4-6-15(3)12(17)10-11/h4,6,10H,5,7-9H2,1-3H3.
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one?
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one has a molecular weight of 280.39 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one is sourced from PubChem (CID 107300658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).