2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride

C16H22ClN3O2S — CID 119534155

IUPAC2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)CSc2ccccc21)NCCC1CCNC1
InChIInChI=1S/C16H21N3O2S.ClH/c20-15(18-8-6-12-5-7-17-9-12)10-19-13-3-1-2-4-14(13)22-11-16(19)21;/h1-4,12,17H,5-11H2,(H,18,20);1H
InChIKeyFBHVUYMPRUNERJ-UHFFFAOYSA-N
MW355.89 g/mol
LogP1.66
Rot. Bonds5

About 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride

2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride (PubChem CID 119534155) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
PubChem CID119534155
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)CSc2ccccc21)NCCC1CCNC1
InChIInChI=1S/C16H21N3O2S.ClH/c20-15(18-8-6-12-5-7-17-9-12)10-19-13-3-1-2-4-14(13)22-11-16(19)21;/h1-4,12,17H,5-11H2,(H,18,20);1H
InChIKeyFBHVUYMPRUNERJ-UHFFFAOYSA-N
XLogP1.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride
CID 154900385
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-phenoxyethyl)acetamide
CID 18111140
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
N-(2-morpholin-4-ylethyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262033
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51218542
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 34980093
N-(4-hydroxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51073879

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride (CID 119534155) is 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride is Cl.O=C(CN1C(=O)CSc2ccccc21)NCCC1CCNC1.
What is the InChIKey of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride?
The InChIKey is FBHVUYMPRUNERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.ClH/c20-15(18-8-6-12-5-7-17-9-12)10-19-13-3-1-2-4-14(13)22-11-16(19)21;/h1-4,12,17H,5-11H2,(H,18,20);1H.
What are the key properties of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride?
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 119534155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).