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

C22H24ClN3O2S — CID 20899558

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClN3O2S/c23-17-4-3-5-18(16-17)24-10-12-25(13-11-24)21(27)8-9-22(28)26-14-15-29-20-7-2-1-6-19(20)26/h1-7,16H,8-15H2
InChIKeySNTHJZVTVKQVCZ-UHFFFAOYSA-N
MW429.97 g/mol
LogP3.91
Rot. Bonds4

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione (PubChem CID 20899558) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
PubChem CID20899558
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClN3O2S/c23-17-4-3-5-18(16-17)24-10-12-25(13-11-24)21(27)8-9-22(28)26-14-15-29-20-7-2-1-6-19(20)26/h1-7,16H,8-15H2
InChIKeySNTHJZVTVKQVCZ-UHFFFAOYSA-N
XLogP3.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
CID 3618760
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-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 56567166
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56566793
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
N-[1-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 56565021
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione (CID 20899558) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione is O=C(CCC(=O)N1CCSc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione?
The InChIKey is SNTHJZVTVKQVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c23-17-4-3-5-18(16-17)24-10-12-25(13-11-24)21(27)8-9-22(28)26-14-15-29-20-7-2-1-6-19(20)26/h1-7,16H,8-15H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione?
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione has a molecular weight of 429.97 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione is sourced from PubChem (CID 20899558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).