6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one

C24H29N3O3S — CID 15590123

IUPAC6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one
SMILESCCOc1ccccc1N1CCN(CCCC(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C24H29N3O3S/c1-2-30-22-8-4-3-6-20(22)27-14-12-26(13-15-27)11-5-7-21(28)18-9-10-23-19(16-18)25-24(29)17-31-23/h3-4,6,8-10,16H,2,5,7,11-15,17H2,1H3,(H,25,29)
InChIKeyWNWLQWWOGGTYRB-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.91
Rot. Bonds8

About 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one

6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one (PubChem CID 15590123) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one
PubChem CID15590123
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one
SMILESCCOc1ccccc1N1CCN(CCCC(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C24H29N3O3S/c1-2-30-22-8-4-3-6-20(22)27-14-12-26(13-15-27)11-5-7-21(28)18-9-10-23-19(16-18)25-24(29)17-31-23/h3-4,6,8-10,16H,2,5,7,11-15,17H2,1H3,(H,25,29)
InChIKeyWNWLQWWOGGTYRB-UHFFFAOYSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
6-(4-chlorobutanoyl)-4H-1,4-benzothiazin-3-one
CID 15590122
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 24585619
(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26686340
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 27954067
6-(2-aminoacetyl)-4H-1,4-benzothiazin-3-one
CID 82494432
1-(4-hydroxyphenyl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 11825129
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021
3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 59144729
N-ethoxy-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 17412810
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one (CID 15590123) is 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one is CCOc1ccccc1N1CCN(CCCC(=O)c2ccc3c(c2)NC(=O)CS3)CC1.
What is the InChIKey of 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is WNWLQWWOGGTYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-2-30-22-8-4-3-6-20(22)27-14-12-26(13-15-27)11-5-7-21(28)18-9-10-23-19(16-18)25-24(29)17-31-23/h3-4,6,8-10,16H,2,5,7,11-15,17H2,1H3,(H,25,29).
What are the key properties of 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one?
6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 439.58 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 15590123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).