(2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide

C14H16ClN3O3S — CID 164632458

IUPAC(2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1ccc(-c2noc(C[C@H]3CNCCS3(=O)=O)n2)cc1Cl
InChIInChI=1S/C14H16ClN3O3S/c1-9-2-3-10(6-12(9)15)14-17-13(21-18-14)7-11-8-16-4-5-22(11,19)20/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyAHLXMGKWMCSPJI-NSHDSACASA-N
MW341.82 g/mol
LogP1.63
Rot. Bonds3

About (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide

(2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 164632458) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID164632458
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name(2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1ccc(-c2noc(C[C@H]3CNCCS3(=O)=O)n2)cc1Cl
InChIInChI=1S/C14H16ClN3O3S/c1-9-2-3-10(6-12(9)15)14-17-13(21-18-14)7-11-8-16-4-5-22(11,19)20/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyAHLXMGKWMCSPJI-NSHDSACASA-N
XLogP1.63
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 136570352
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
3-(3-fluoro-4-methylphenyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62689952
3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane
CID 143701901
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
N-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83288169
2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 104880695
5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 64610434
3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 104880995
5-(azetidin-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 64612280
5-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 931247
3-(3-chloro-4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 164632458) is (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is Cc1ccc(-c2noc(C[C@H]3CNCCS3(=O)=O)n2)cc1Cl.
What is the InChIKey of (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is AHLXMGKWMCSPJI-NSHDSACASA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-9-2-3-10(6-12(9)15)14-17-13(21-18-14)7-11-8-16-4-5-22(11,19)20/h2-3,6,11,16H,4-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
(2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 341.82 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 164632458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).