(5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine

C12H15NS — CID 125494228

IUPAC(5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine
SMILESc1ccc2c(c1)CN1CCCC[C@@H]1S2
InChIInChI=1S/C12H15NS/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(13)14-11/h1-2,5-6,12H,3-4,7-9H2/t12-/m0/s1
InChIKeyQZXYDSGAVPZDOU-LBPRGKRZSA-N
MW205.33 g/mol
LogP3.10
Rot. Bonds

About (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine

(5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine (PubChem CID 125494228) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine.

Molecular Properties

Compound Name(5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine
PubChem CID125494228
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine
SMILESc1ccc2c(c1)CN1CCCC[C@@H]1S2
InChIInChI=1S/C12H15NS/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(13)14-11/h1-2,5-6,12H,3-4,7-9H2/t12-/m0/s1
InChIKeyQZXYDSGAVPZDOU-LBPRGKRZSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine?
The IUPAC name of (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine (CID 125494228) is (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine.
What is the SMILES notation for (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine?
The canonical SMILES for (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine is c1ccc2c(c1)CN1CCCC[C@@H]1S2.
What is the InChIKey of (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine?
The InChIKey is QZXYDSGAVPZDOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-6-11-10(5-1)9-13-8-4-3-7-12(13)14-11/h1-2,5-6,12H,3-4,7-9H2/t12-/m0/s1.
What are the key properties of (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine?
(5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine has a molecular weight of 205.33 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-5a,6,7,8,9,11-hexahydropyrido[2,1-b][1,3]benzothiazine is sourced from PubChem (CID 125494228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).