4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride

C13H17ClN2OS — CID 154900385

IUPAC4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.O=C1CSc2ccccc2N1CC1CCNC1
InChIInChI=1S/C13H16N2OS.ClH/c16-13-9-17-12-4-2-1-3-11(12)15(13)8-10-5-6-14-7-10;/h1-4,10,14H,5-9H2;1H
InChIKeyOLZQFBMLARVDJA-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.16
Rot. Bonds2

About 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride

4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 154900385) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride
PubChem CID154900385
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride
SMILESCl.O=C1CSc2ccccc2N1CC1CCNC1
InChIInChI=1S/C13H16N2OS.ClH/c16-13-9-17-12-4-2-1-3-11(12)15(13)8-10-5-6-14-7-10;/h1-4,10,14H,5-9H2;1H
InChIKeyOLZQFBMLARVDJA-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617917
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119534155
5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one
CID 150515235
1-(pyrrolidin-3-ylmethyl)-3H-indol-2-one
CID 82239891
4-methyl-1-(pyrrolidin-3-ylmethyl)-3H-quinoxalin-2-one
CID 117030719
N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)-N-pyrrolidin-3-ylacetamide
CID 119550692
10-(piperidin-3-ylmethyl)phenothiazine;hydrochloride
CID 146675496
4-piperidin-4-yl-1,4-benzothiazin-3-one;hydrochloride
CID 22914728
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
CID 129255478
5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride
CID 119929691
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide;hydrochloride
CID 120948466

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride (CID 154900385) is 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride is Cl.O=C1CSc2ccccc2N1CC1CCNC1.
What is the InChIKey of 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is OLZQFBMLARVDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS.ClH/c16-13-9-17-12-4-2-1-3-11(12)15(13)8-10-5-6-14-7-10;/h1-4,10,14H,5-9H2;1H.
What are the key properties of 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride?
4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 284.81 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 154900385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).