10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine

C21H27N3S2 — CID 127027915

IUPAC10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine
SMILESc1ccc2c(c1)Sc1cccnc1N2CCCCCCN1CCSCC1
InChIInChI=1S/C21H27N3S2/c1(5-12-23-14-16-25-17-15-23)2-6-13-24-18-8-3-4-9-19(18)26-20-10-7-11-22-21(20)24/h3-4,7-11H,1-2,5-6,12-17H2
InChIKeyUSUALIZBISSRTB-UHFFFAOYSA-N
MW385.60 g/mol
LogP5.29
Rot. Bonds7

About 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine

10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine (PubChem CID 127027915) has the molecular formula C21H27N3S2 and a molecular weight of 385.60 g/mol. Its IUPAC name is 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine.

Molecular Properties

Compound Name10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine
PubChem CID127027915
Molecular FormulaC21H27N3S2
Molecular Weight385.60 g/mol
Exact Mass385.16
IUPAC Name10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine
SMILESc1ccc2c(c1)Sc1cccnc1N2CCCCCCN1CCSCC1
InChIInChI=1S/C21H27N3S2/c1(5-12-23-14-16-25-17-15-23)2-6-13-24-18-8-3-4-9-19(18)26-20-10-7-11-22-21(20)24/h3-4,7-11H,1-2,5-6,12-17H2
InChIKeyUSUALIZBISSRTB-UHFFFAOYSA-N
XLogP5.29
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine?
The IUPAC name of 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine (CID 127027915) is 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine.
What is the SMILES notation for 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine?
The canonical SMILES for 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine is c1ccc2c(c1)Sc1cccnc1N2CCCCCCN1CCSCC1.
What is the InChIKey of 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine?
The InChIKey is USUALIZBISSRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S2/c1(5-12-23-14-16-25-17-15-23)2-6-13-24-18-8-3-4-9-19(18)26-20-10-7-11-22-21(20)24/h3-4,7-11H,1-2,5-6,12-17H2.
What are the key properties of 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine?
10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine has a molecular weight of 385.60 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-thiomorpholin-4-ylhexyl)pyrido[3,2-b][1,4]benzothiazine is sourced from PubChem (CID 127027915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).