3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride

C21H24ClN3O2S — CID 3048190

IUPAC3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
SMILESC=CCN(CC=C)CCCOC(=O)N1c2ccccc2Sc2cccnc21.Cl
InChIInChI=1S/C21H23N3O2S.ClH/c1-3-13-23(14-4-2)15-8-16-26-21(25)24-17-9-5-6-10-18(17)27-19-11-7-12-22-20(19)24;/h3-7,9-12H,1-2,8,13-16H2;1H
InChIKeyCXRZHQBKHBCBQN-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.31
Rot. Bonds8

About 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride

3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride (PubChem CID 3048190) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
PubChem CID3048190
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
SMILESC=CCN(CC=C)CCCOC(=O)N1c2ccccc2Sc2cccnc21.Cl
InChIInChI=1S/C21H23N3O2S.ClH/c1-3-13-23(14-4-2)15-8-16-26-21(25)24-17-9-5-6-10-18(17)27-19-11-7-12-22-20(19)24;/h3-7,9-12H,1-2,8,13-16H2;1H
InChIKeyCXRZHQBKHBCBQN-UHFFFAOYSA-N
XLogP5.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110173971
2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110174347
(1-ethylpiperidin-4-yl) pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
CID 3048139
3-piperidin-1-ylpropyl quinolino[3,2-b][1,4]benzothiazine-6-carboxylate
CID 110174278
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
3-(2-chlorophenothiazin-10-yl)-N,N-bis(prop-2-enyl)propan-1-amine
CID 110174342
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride
CID 110174339
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
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
2-methylpropyl phenothiazine-10-carboxylate
CID 139765578
pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
CID 150049651

Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride?
The IUPAC name of 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride (CID 3048190) is 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride.
What is the SMILES notation for 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride?
The canonical SMILES for 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride is C=CCN(CC=C)CCCOC(=O)N1c2ccccc2Sc2cccnc21.Cl.
What is the InChIKey of 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride?
The InChIKey is CXRZHQBKHBCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.ClH/c1-3-13-23(14-4-2)15-8-16-26-21(25)24-17-9-5-6-10-18(17)27-19-11-7-12-22-20(19)24;/h3-7,9-12H,1-2,8,13-16H2;1H.
What are the key properties of 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride?
3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride is sourced from PubChem (CID 3048190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).