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

C23H26N2O3S — CID 134031168

IUPAC4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C23H26N2O3S/c1-28-18-12-10-17(11-13-18)19-7-3-2-6-14-24(19)22(26)15-25-20-8-4-5-9-21(20)29-16-23(25)27/h4-5,8-13,19H,2-3,6-7,14-16H2,1H3
InChIKeyMZISTZDLVRETHV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.28
Rot. Bonds4

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

4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 134031168) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID134031168
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CN2C(=O)CSc3ccccc32)cc1
InChIInChI=1S/C23H26N2O3S/c1-28-18-12-10-17(11-13-18)19-7-3-2-6-14-24(19)22(26)15-25-20-8-4-5-9-21(20)29-16-23(25)27/h4-5,8-13,19H,2-3,6-7,14-16H2,1H3
InChIKeyMZISTZDLVRETHV-UHFFFAOYSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
4-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 97279628
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 9207075
4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 46678516
4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 24620146
(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 40854624
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
2-(2-ethylbenzimidazol-1-yl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 40713288
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
3-amino-N-[[1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120580056

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 134031168) is 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is COc1ccc(C2CCCCCN2C(=O)CN2C(=O)CSc3ccccc32)cc1.
What is the InChIKey of 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is MZISTZDLVRETHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-28-18-12-10-17(11-13-18)19-7-3-2-6-14-24(19)22(26)15-25-20-8-4-5-9-21(20)29-16-23(25)27/h4-5,8-13,19H,2-3,6-7,14-16H2,1H3.
What are the key properties of 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 410.54 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 134031168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).