2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride

C22H30ClN3O3S — CID 3048120

IUPAC2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
SMILESCC(C)N(CCOCCOC(=O)N1c2ccccc2Sc2cccnc21)C(C)C.Cl
InChIInChI=1S/C22H29N3O3S.ClH/c1-16(2)24(17(3)4)12-13-27-14-15-28-22(26)25-18-8-5-6-9-19(18)29-20-10-7-11-23-21(20)25;/h5-11,16-17H,12-15H2,1-4H3;1H
InChIKeyZLHUOTAUHCGUED-UHFFFAOYSA-N
MW452.02 g/mol
LogP5.38
Rot. Bonds8

About 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride

2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride (PubChem CID 3048120) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
PubChem CID3048120
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC Name2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
SMILESCC(C)N(CCOCCOC(=O)N1c2ccccc2Sc2cccnc21)C(C)C.Cl
InChIInChI=1S/C22H29N3O3S.ClH/c1-16(2)24(17(3)4)12-13-27-14-15-28-22(26)25-18-8-5-6-9-19(18)29-20-10-7-11-23-21(20)25;/h5-11,16-17H,12-15H2,1-4H3;1H
InChIKeyZLHUOTAUHCGUED-UHFFFAOYSA-N
XLogP5.38
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride (CID 3048120) is 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride is CC(C)N(CCOCCOC(=O)N1c2ccccc2Sc2cccnc21)C(C)C.Cl.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride?
The InChIKey is ZLHUOTAUHCGUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S.ClH/c1-16(2)24(17(3)4)12-13-27-14-15-28-22(26)25-18-8-5-6-9-19(18)29-20-10-7-11-23-21(20)25;/h5-11,16-17H,12-15H2,1-4H3;1H.
What are the key properties of 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride?
2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride has a molecular weight of 452.02 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]ethoxy]ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride is sourced from PubChem (CID 3048120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).