(2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone

C16H18N2O3S — CID 166212020

IUPAC(2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCS(=O)C(C)C3)on2)cc1
InChIInChI=1S/C16H18N2O3S/c1-11-3-5-13(6-4-11)14-9-15(21-17-14)16(19)18-7-8-22(20)12(2)10-18/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyJHVGKMHWPDTJRN-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.24
Rot. Bonds2

About (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone

(2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 166212020) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
PubChem CID166212020
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCS(=O)C(C)C3)on2)cc1
InChIInChI=1S/C16H18N2O3S/c1-11-3-5-13(6-4-11)14-9-15(21-17-14)16(19)18-7-8-22(20)12(2)10-18/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyJHVGKMHWPDTJRN-UHFFFAOYSA-N
XLogP2.24
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 46427191
[3-(4-methylphenyl)-1,2-oxazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 86980129
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
CID 120659268
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 119593498
[4-(2-hydroxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38416794
[4-[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55666666
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477
N-(5-bromo-2-pyridinyl)-1-[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 55818359
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38431752
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38488057
(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952058
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38408302

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone (CID 166212020) is (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCS(=O)C(C)C3)on2)cc1.
What is the InChIKey of (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is JHVGKMHWPDTJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-3-5-13(6-4-11)14-9-15(21-17-14)16(19)18-7-8-22(20)12(2)10-18/h3-6,9,12H,7-8,10H2,1-2H3.
What are the key properties of (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
(2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 318.40 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxo-1,4-thiazinan-4-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 166212020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).