2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone

C14H19N3OS — CID 54904934

IUPAC2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
SMILESNc1ccc2c(c1)N(CC(=O)N1CCCC1)CCS2
InChIInChI=1S/C14H19N3OS/c15-11-3-4-13-12(9-11)17(7-8-19-13)10-14(18)16-5-1-2-6-16/h3-4,9H,1-2,5-8,10,15H2
InChIKeyNKLMTOTZSZTVEW-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.80
Rot. Bonds2

About 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone

2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 54904934) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
PubChem CID54904934
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
SMILESNc1ccc2c(c1)N(CC(=O)N1CCCC1)CCS2
InChIInChI=1S/C14H19N3OS/c15-11-3-4-13-12(9-11)17(7-8-19-13)10-14(18)16-5-1-2-6-16/h3-4,9H,1-2,5-8,10,15H2
InChIKeyNKLMTOTZSZTVEW-UHFFFAOYSA-N
XLogP1.80
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide
CID 54905395
4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 63533513
4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905258
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid
CID 66704577
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one
CID 61036887
4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 130948751
4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61495698
4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905540
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone
CID 61038021
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269
4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61481917
4-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 62197019

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone (CID 54904934) is 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone is Nc1ccc2c(c1)N(CC(=O)N1CCCC1)CCS2.
What is the InChIKey of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is NKLMTOTZSZTVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c15-11-3-4-13-12(9-11)17(7-8-19-13)10-14(18)16-5-1-2-6-16/h3-4,9H,1-2,5-8,10,15H2.
What are the key properties of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone?
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 277.39 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 54904934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).