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

C21H26N4O2S — CID 57218486

IUPAC5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
SMILESCOc1cccc2c1C(=O)CN(CCCN1CCN(c3ccccn3)CC1)S2
InChIInChI=1S/C21H26N4O2S/c1-27-18-6-4-7-19-21(18)17(26)16-25(28-19)11-5-10-23-12-14-24(15-13-23)20-8-2-3-9-22-20/h2-4,6-9H,5,10-16H2,1H3
InChIKeyLUVPCULTRGGNAW-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.81
Rot. Bonds6

About 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one

5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one (PubChem CID 57218486) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one.

Molecular Properties

Compound Name5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
PubChem CID57218486
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
SMILESCOc1cccc2c1C(=O)CN(CCCN1CCN(c3ccccn3)CC1)S2
InChIInChI=1S/C21H26N4O2S/c1-27-18-6-4-7-19-21(18)17(26)16-25(28-19)11-5-10-23-12-14-24(15-13-23)20-8-2-3-9-22-20/h2-4,6-9H,5,10-16H2,1H3
InChIKeyLUVPCULTRGGNAW-UHFFFAOYSA-N
XLogP2.81
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57085480
1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
CID 75506679
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
5,5-dimethyl-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidine-2,4-dione
CID 86293219
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
CID 57207443
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
1-[2-(2,4-dimethoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine
CID 21120027
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378
N-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 62569653

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one?
The IUPAC name of 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one (CID 57218486) is 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one.
What is the SMILES notation for 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one?
The canonical SMILES for 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one is COc1cccc2c1C(=O)CN(CCCN1CCN(c3ccccn3)CC1)S2.
What is the InChIKey of 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one?
The InChIKey is LUVPCULTRGGNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-27-18-6-4-7-19-21(18)17(26)16-25(28-19)11-5-10-23-12-14-24(15-13-23)20-8-2-3-9-22-20/h2-4,6-9H,5,10-16H2,1H3.
What are the key properties of 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one?
5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one has a molecular weight of 398.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one is sourced from PubChem (CID 57218486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).