2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one

C21H24ClN3OS — CID 57158735

IUPAC2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one
SMILESO=C1CN(CCCN2CCN(c3ccc(Cl)cc3)CC2)Sc2ccccc21
InChIInChI=1S/C21H24ClN3OS/c22-17-6-8-18(9-7-17)24-14-12-23(13-15-24)10-3-11-25-16-20(26)19-4-1-2-5-21(19)27-25/h1-2,4-9H,3,10-16H2
InChIKeyYJHUADMJRUWYLL-UHFFFAOYSA-N
MW401.96 g/mol
LogP4.06
Rot. Bonds5

About 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one (PubChem CID 57158735) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one
PubChem CID57158735
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one
SMILESO=C1CN(CCCN2CCN(c3ccc(Cl)cc3)CC2)Sc2ccccc21
InChIInChI=1S/C21H24ClN3OS/c22-17-6-8-18(9-7-17)24-14-12-23(13-15-24)10-3-11-25-16-20(26)19-4-1-2-5-21(19)27-25/h1-2,4-9H,3,10-16H2
InChIKeyYJHUADMJRUWYLL-UHFFFAOYSA-N
XLogP4.06
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 90965145
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57085480
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
1-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]quinoxalin-2-one
CID 139617076
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57218486
1-(4-chlorophenyl)-4-(4-methylpentyl)piperazine
CID 59966261
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(4-chlorophenyl)piperazine
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2-[4-(4-chlorophenyl)piperazin-1-yl]-N-methylethanamine
CID 43135360
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
CID 57207443
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60849420

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one (CID 57158735) is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one is O=C1CN(CCCN2CCN(c3ccc(Cl)cc3)CC2)Sc2ccccc21.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one?
The InChIKey is YJHUADMJRUWYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c22-17-6-8-18(9-7-17)24-14-12-23(13-15-24)10-3-11-25-16-20(26)19-4-1-2-5-21(19)27-25/h1-2,4-9H,3,10-16H2.
What are the key properties of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one?
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one has a molecular weight of 401.96 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one is sourced from PubChem (CID 57158735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).