1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione

C23H25N3O4S — CID 56566793

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSc2ccccc21)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C23H25N3O4S/c27-19-7-3-1-5-17(19)23(30)25-13-11-24(12-14-25)21(28)9-10-22(29)26-15-16-31-20-8-4-2-6-18(20)26/h1-8,27H,9-16H2
InChIKeyBTQNOMOEISITRU-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.60
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 56566793) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
PubChem CID56566793
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSc2ccccc21)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C23H25N3O4S/c27-19-7-3-1-5-17(19)23(30)25-13-11-24(12-14-25)21(28)9-10-22(29)26-15-16-31-20-8-4-2-6-18(20)26/h1-8,27H,9-16H2
InChIKeyBTQNOMOEISITRU-UHFFFAOYSA-N
XLogP2.60
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
CID 56559959
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 20899558
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
N-[1-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 56565021
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 56567166
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
4-chloro-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108568144
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione (CID 56566793) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCSc2ccccc21)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is BTQNOMOEISITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c27-19-7-3-1-5-17(19)23(30)25-13-11-24(12-14-25)21(28)9-10-22(29)26-15-16-31-20-8-4-2-6-18(20)26/h1-8,27H,9-16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 439.54 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 56566793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).