6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one

C19H18ClN3O2S — CID 120803347

IUPAC6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCNCC3c3cccc(Cl)c3)cc2N1
InChIInChI=1S/C19H18ClN3O2S/c20-14-3-1-2-12(8-14)16-10-21-6-7-23(16)19(25)13-4-5-17-15(9-13)22-18(24)11-26-17/h1-5,8-9,16,21H,6-7,10-11H2,(H,22,24)
InChIKeyCEDMDPZLIMLTBJ-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.17
Rot. Bonds2

About 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one

6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 120803347) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID120803347
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCNCC3c3cccc(Cl)c3)cc2N1
InChIInChI=1S/C19H18ClN3O2S/c20-14-3-1-2-12(8-14)16-10-21-6-7-23(16)19(25)13-4-5-17-15(9-13)22-18(24)11-26-17/h1-5,8-9,16,21H,6-7,10-11H2,(H,22,24)
InChIKeyCEDMDPZLIMLTBJ-UHFFFAOYSA-N
XLogP3.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chlorophenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 120802367
1-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one
CID 120802746
1-[3-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 120802376
1-[3-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-3-cyclopropylurea
CID 120803277
[2-(3-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 120803568
[2-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 120803370
[2-(3-chlorophenyl)piperazin-1-yl]-(3,3-difluorocyclobutyl)methanone
CID 120802294
[2-(3-chlorophenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 120802374
(4R)-4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazolidin-2-one
CID 120803117
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 120801994
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]thiophene-2-carboxamide;hydrochloride
CID 120802549
7-bicyclo[4.1.0]heptanyl-[2-(3-chlorophenyl)piperazin-1-yl]methanone
CID 120803541

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 120803347) is 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)N3CCNCC3c3cccc(Cl)c3)cc2N1.
What is the InChIKey of 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is CEDMDPZLIMLTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-14-3-1-2-12(8-14)16-10-21-6-7-23(16)19(25)13-4-5-17-15(9-13)22-18(24)11-26-17/h1-5,8-9,16,21H,6-7,10-11H2,(H,22,24).
What are the key properties of 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 387.89 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 120803347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).