[4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone

C19H27NO3S — CID 125140269

IUPAC[4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
SMILESCOCCOC1CCC(C(=O)N2C[C@@H](C)Sc3ccccc32)CC1
InChIInChI=1S/C19H27NO3S/c1-14-13-20(17-5-3-4-6-18(17)24-14)19(21)15-7-9-16(10-8-15)23-12-11-22-2/h3-6,14-16H,7-13H2,1-2H3/t14-,15?,16?/m1/s1
InChIKeySHSNFRCFXKARHY-QQFBHYJXSA-N
MW349.50 g/mol
LogP3.74
Rot. Bonds5

About [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone

[4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone (PubChem CID 125140269) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
PubChem CID125140269
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
SMILESCOCCOC1CCC(C(=O)N2C[C@@H](C)Sc3ccccc32)CC1
InChIInChI=1S/C19H27NO3S/c1-14-13-20(17-5-3-4-6-18(17)24-14)19(21)15-7-9-16(10-8-15)23-12-11-22-2/h3-6,14-16H,7-13H2,1-2H3/t14-,15?,16?/m1/s1
InChIKeySHSNFRCFXKARHY-QQFBHYJXSA-N
XLogP3.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907192
methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
CID 110738049
2-(2-methoxyphenoxy)-1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110738067
[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 95627046
N-(2,5-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907181
N-[(4-methoxyphenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899624
ethyl 2-[(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)amino]benzoate
CID 20907182
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71972315
ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate
CID 92864593
N,N-diethyl-2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 46352636
N-(4-ethoxyphenyl)-2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 46352663
(5-chloro-2-methylpyrimidin-4-yl)-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 71856444

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The IUPAC name of [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone (CID 125140269) is [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone.
What is the SMILES notation for [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The canonical SMILES for [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone is COCCOC1CCC(C(=O)N2C[C@@H](C)Sc3ccccc32)CC1.
What is the InChIKey of [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The InChIKey is SHSNFRCFXKARHY-QQFBHYJXSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14-13-20(17-5-3-4-6-18(17)24-14)19(21)15-7-9-16(10-8-15)23-12-11-22-2/h3-6,14-16H,7-13H2,1-2H3/t14-,15?,16?/m1/s1.
What are the key properties of [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
[4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone has a molecular weight of 349.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxy)cyclohexyl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methanone is sourced from PubChem (CID 125140269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).