4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one

C17H22N2O2S — CID 42786230

IUPAC4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESCC1CCN(C(=O)CCN2C(=O)CSc3ccccc32)CC1
InChIInChI=1S/C17H22N2O2S/c1-13-6-9-18(10-7-13)16(20)8-11-19-14-4-2-3-5-15(14)22-12-17(19)21/h2-5,13H,6-12H2,1H3
InChIKeyORBOLTKBJGAXPS-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.77
Rot. Bonds3

About 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one

4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one (PubChem CID 42786230) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
PubChem CID42786230
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESCC1CCN(C(=O)CCN2C(=O)CSc3ccccc32)CC1
InChIInChI=1S/C17H22N2O2S/c1-13-6-9-18(10-7-13)16(20)8-11-19-14-4-2-3-5-15(14)22-12-17(19)21/h2-5,13H,6-12H2,1H3
InChIKeyORBOLTKBJGAXPS-UHFFFAOYSA-N
XLogP2.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one
CID 120994717
4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119489469
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate
CID 9272537
4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 56798563
N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9273025
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
CID 4224691
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one (CID 42786230) is 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one is CC1CCN(C(=O)CCN2C(=O)CSc3ccccc32)CC1.
What is the InChIKey of 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
The InChIKey is ORBOLTKBJGAXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13-6-9-18(10-7-13)16(20)8-11-19-14-4-2-3-5-15(14)22-12-17(19)21/h2-5,13H,6-12H2,1H3.
What are the key properties of 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one?
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one has a molecular weight of 318.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 42786230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).