N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride

C16H22ClN3O3S — CID 120948466

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride
SMILESCl.O=C(CCN1C(=O)CSc2ccccc21)NCC1CNCC1O
InChIInChI=1S/C16H21N3O3S.ClH/c20-13-9-17-7-11(13)8-18-15(21)5-6-19-12-3-1-2-4-14(12)23-10-16(19)22;/h1-4,11,13,17,20H,5-10H2,(H,18,21);1H
InChIKeyCTJSNWYLIYRTFI-UHFFFAOYSA-N
MW371.89 g/mol
LogP0.63
Rot. Bonds5

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride (PubChem CID 120948466) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride
PubChem CID120948466
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride
SMILESCl.O=C(CCN1C(=O)CSc2ccccc21)NCC1CNCC1O
InChIInChI=1S/C16H21N3O3S.ClH/c20-13-9-17-7-11(13)8-18-15(21)5-6-19-12-3-1-2-4-14(12)23-10-16(19)22;/h1-4,11,13,17,20H,5-10H2,(H,18,21);1H
InChIKeyCTJSNWYLIYRTFI-UHFFFAOYSA-N
XLogP0.63
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide
CID 120944772
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CID 27667405
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
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N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
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(2S)-2-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]-N-propylpropanamide
CID 9227813
N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
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N-(1-benzylpiperidin-1-ium-4-yl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 7268644
N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
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4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
CID 9327474
N-(3,4-difluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210299
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride (CID 120948466) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride is Cl.O=C(CCN1C(=O)CSc2ccccc21)NCC1CNCC1O.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride?
The InChIKey is CTJSNWYLIYRTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S.ClH/c20-13-9-17-7-11(13)8-18-15(21)5-6-19-12-3-1-2-4-14(12)23-10-16(19)22;/h1-4,11,13,17,20H,5-10H2,(H,18,21);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride is sourced from PubChem (CID 120948466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).