2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one

C14H18N2OS — CID 116994534

IUPAC2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(CC3CCNC3)ccc2NC1=O
InChIInChI=1S/C14H18N2OS/c1-9-14(17)16-12-3-2-10(7-13(12)18-9)6-11-4-5-15-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,16,17)
InChIKeyNZXYJUINECIPJR-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.27
Rot. Bonds2

About 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one

2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116994534) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one
PubChem CID116994534
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(CC3CCNC3)ccc2NC1=O
InChIInChI=1S/C14H18N2OS/c1-9-14(17)16-12-3-2-10(7-13(12)18-9)6-11-4-5-15-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,16,17)
InChIKeyNZXYJUINECIPJR-UHFFFAOYSA-N
XLogP2.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one
CID 115207285
3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
2,5-bis(pyrrolidin-3-ylmethyl)benzamide
CID 152557233
5-(piperidin-4-ylmethyl)-1,3-dihydroindol-2-one
CID 82231323
2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)cyclopropane-1-carboxylic acid
CID 116994547
3-methyl-5-(pyrrolidin-3-ylmethyl)-2H-indazole
CID 84784140
2,6,7-trimethyl-4H-1,4-benzothiazin-3-one
CID 84620961
3-[[4-(fluoromethyl)phenyl]methyl]pyrrolidine
CID 84665010
4-(pyrrolidin-3-ylmethyl)benzaldehyde
CID 105443694
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one (CID 116994534) is 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one is CC1Sc2cc(CC3CCNC3)ccc2NC1=O.
What is the InChIKey of 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is NZXYJUINECIPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9-14(17)16-12-3-2-10(7-13(12)18-9)6-11-4-5-15-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,16,17).
What are the key properties of 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one?
2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 262.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(pyrrolidin-3-ylmethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).