3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride

C20H24ClN3O2S — CID 110173971

IUPAC3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
SMILESO=C(OCCC[NH+]1CCCCC1)N1c2ccccc2Sc2cccnc21.[Cl-]
InChIInChI=1S/C20H23N3O2S.ClH/c24-20(25-15-7-14-22-12-4-1-5-13-22)23-16-8-2-3-9-17(16)26-18-10-6-11-21-19(18)23;/h2-3,6,8-11H,1,4-5,7,12-15H2;1H
InChIKeyIEMOYEITSSERMC-UHFFFAOYSA-N
MW405.95 g/mol
LogP0.28
Rot. Bonds4

About 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride

3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride (PubChem CID 110173971) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride.

Molecular Properties

Compound Name3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
PubChem CID110173971
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
SMILESO=C(OCCC[NH+]1CCCCC1)N1c2ccccc2Sc2cccnc21.[Cl-]
InChIInChI=1S/C20H23N3O2S.ClH/c24-20(25-15-7-14-22-12-4-1-5-13-22)23-16-8-2-3-9-17(16)26-18-10-6-11-21-19(18)23;/h2-3,6,8-11H,1,4-5,7,12-15H2;1H
InChIKeyIEMOYEITSSERMC-UHFFFAOYSA-N
XLogP0.28
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110174347
3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
CID 3048190
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride
CID 110174339
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110174337
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
CID 6955810
(1-ethylpiperidin-4-yl) pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
CID 3048139
10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine
CID 4066032
3-piperidin-1-ylpropyl quinolino[3,2-b][1,4]benzothiazine-6-carboxylate
CID 110174278
1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone;2-(2-piperidin-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
CID 69399566
3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one
CID 110179797
S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride
CID 21119797
2-[1-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate;hydrochloride
CID 23616951

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride?
The IUPAC name of 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride (CID 110173971) is 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride.
What is the SMILES notation for 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride?
The canonical SMILES for 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride is O=C(OCCC[NH+]1CCCCC1)N1c2ccccc2Sc2cccnc21.[Cl-].
What is the InChIKey of 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride?
The InChIKey is IEMOYEITSSERMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.ClH/c24-20(25-15-7-14-22-12-4-1-5-13-22)23-16-8-2-3-9-17(16)26-18-10-6-11-21-19(18)23;/h2-3,6,8-11H,1,4-5,7,12-15H2;1H.
What are the key properties of 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride?
3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride has a molecular weight of 405.95 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride is sourced from PubChem (CID 110173971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).