N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride

C16H22ClN3OS — CID 24844799

IUPACN,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride
SMILESCN(C)CCCN1c2ccccc2Sc2cccnc21.Cl.O
InChIInChI=1S/C16H19N3S.ClH.H2O/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;;/h3-5,7-10H,6,11-12H2,1-2H3;1H;1H2
InChIKeyYATJECIBCQMRMY-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.23
Rot. Bonds4

About N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride

N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride (PubChem CID 24844799) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride
PubChem CID24844799
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC NameN,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride
SMILESCN(C)CCCN1c2ccccc2Sc2cccnc21.Cl.O
InChIInChI=1S/C16H19N3S.ClH.H2O/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;;/h3-5,7-10H,6,11-12H2,1-2H3;1H;1H2
InChIKeyYATJECIBCQMRMY-UHFFFAOYSA-N
XLogP3.23
TPSA50.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride?
The IUPAC name of N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride (CID 24844799) is N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride is CN(C)CCCN1c2ccccc2Sc2cccnc21.Cl.O.
What is the InChIKey of N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride?
The InChIKey is YATJECIBCQMRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S.ClH.H2O/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;;/h3-5,7-10H,6,11-12H2,1-2H3;1H;1H2.
What are the key properties of N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride?
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrate;hydrochloride is sourced from PubChem (CID 24844799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).