2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride

C13H23ClN2O2S — CID 119807395

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC(O)CN1)N1CCSC2CCCCC21
InChIInChI=1S/C13H22N2O2S.ClH/c16-9-7-10(14-8-9)13(17)15-5-6-18-12-4-2-1-3-11(12)15;/h9-12,14,16H,1-8H2;1H
InChIKeyICTKQWQSMSVXPN-UHFFFAOYSA-N
MW306.86 g/mol
LogP1.02
Rot. Bonds1

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride (PubChem CID 119807395) has the molecular formula C13H23ClN2O2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
PubChem CID119807395
Molecular FormulaC13H23ClN2O2S
Molecular Weight306.86 g/mol
Exact Mass306.12
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC(O)CN1)N1CCSC2CCCCC21
InChIInChI=1S/C13H22N2O2S.ClH/c16-9-7-10(14-8-9)13(17)15-5-6-18-12-4-2-1-3-11(12)15;/h9-12,14,16H,1-8H2;1H
InChIKeyICTKQWQSMSVXPN-UHFFFAOYSA-N
XLogP1.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone
CID 119807396
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120636655
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride
CID 120992046
1-(4-hydroxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61156945
(4-hydroxypyrrolidin-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 54869522
azepan-1-yl-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943560
(2-benzhydrylpyrrolidin-1-yl)-(4-hydroxypyrrolidin-2-yl)methanone
CID 73158126
(2,4-dimethylpiperidin-1-yl)-(4-hydroxypyrrolidin-2-yl)methanone
CID 62332502
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
CID 119337142
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120689094
(4-hydroxypyrrolidin-2-yl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;dihydrochloride
CID 119888269
1-(4-hydroxypyrrolidine-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780201

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride (CID 119807395) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride is Cl.O=C(C1CC(O)CN1)N1CCSC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride?
The InChIKey is ICTKQWQSMSVXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S.ClH/c16-9-7-10(14-8-9)13(17)15-5-6-18-12-4-2-1-3-11(12)15;/h9-12,14,16H,1-8H2;1H.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride has a molecular weight of 306.86 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119807395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).