(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C23H26N2O3S — CID 40854624

IUPAC(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)C[C@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C23H26N2O3S/c1-28-17-12-10-16(11-13-17)19-8-3-2-6-14-25(19)22(26)15-21-23(27)24-18-7-4-5-9-20(18)29-21/h4-5,7,9-13,19,21H,2-3,6,8,14-15H2,1H3,(H,24,27)/t19-,21+/m0/s1
InChIKeyCVEWXPYKAOEYGA-PZJWPPBQSA-N
MW410.54 g/mol
LogP4.64
Rot. Bonds4

About (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 40854624) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID40854624
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)C[C@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C23H26N2O3S/c1-28-17-12-10-16(11-13-17)19-8-3-2-6-14-25(19)22(26)15-21-23(27)24-18-7-4-5-9-20(18)29-21/h4-5,7,9-13,19,21H,2-3,6,8,14-15H2,1H3,(H,24,27)/t19-,21+/m0/s1
InChIKeyCVEWXPYKAOEYGA-PZJWPPBQSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 4840630
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168
tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate
CID 96517795
2-(1-hydroxycyclohexyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 111432185
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-piperidin-1-ylacetamide
CID 9271504
2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 56798796
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47013106
2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 47800081
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 40854624) is (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is COc1ccc([C@@H]2CCCCCN2C(=O)C[C@H]2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is CVEWXPYKAOEYGA-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-28-17-12-10-16(11-13-17)19-8-3-2-6-14-25(19)22(26)15-21-23(27)24-18-7-4-5-9-20(18)29-21/h4-5,7,9-13,19,21H,2-3,6,8,14-15H2,1H3,(H,24,27)/t19-,21+/m0/s1.
What are the key properties of (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 410.54 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 40854624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).