2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one

C20H24N4OS — CID 57085480

IUPAC2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
SMILESO=C1CN(CCCN2CCN(c3ccccn3)CC2)Sc2ccccc21
InChIInChI=1S/C20H24N4OS/c25-18-16-24(26-19-7-2-1-6-17(18)19)11-5-10-22-12-14-23(15-13-22)20-8-3-4-9-21-20/h1-4,6-9H,5,10-16H2
InChIKeyZSBJUVLHOKTSKR-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.80
Rot. Bonds5

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

2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one (PubChem CID 57085480) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
PubChem CID57085480
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
SMILESO=C1CN(CCCN2CCN(c3ccccn3)CC2)Sc2ccccc21
InChIInChI=1S/C20H24N4OS/c25-18-16-24(26-19-7-2-1-6-17(18)19)11-5-10-22-12-14-23(15-13-22)20-8-3-4-9-21-20/h1-4,6-9H,5,10-16H2
InChIKeyZSBJUVLHOKTSKR-UHFFFAOYSA-N
XLogP2.80
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57218486
N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 90965145
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione
CID 175340207
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
CID 75506679

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one?
The IUPAC name of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one (CID 57085480) is 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one.
What is the SMILES notation for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one?
The canonical SMILES for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one is O=C1CN(CCCN2CCN(c3ccccn3)CC2)Sc2ccccc21.
What is the InChIKey of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one?
The InChIKey is ZSBJUVLHOKTSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c25-18-16-24(26-19-7-2-1-6-17(18)19)11-5-10-22-12-14-23(15-13-22)20-8-3-4-9-21-20/h1-4,6-9H,5,10-16H2.
What are the key properties of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one?
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one has a molecular weight of 368.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one is sourced from PubChem (CID 57085480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).