3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol

C21H22N2O2S — CID 25108247

IUPAC3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
SMILESOC1(c2ccc(-c3nc4ccccc4s3)cc2)CN2CCCCC2CO1
InChIInChI=1S/C21H22N2O2S/c24-21(14-23-12-4-3-5-17(23)13-25-21)16-10-8-15(9-11-16)20-22-18-6-1-2-7-19(18)26-20/h1-2,6-11,17,24H,3-5,12-14H2
InChIKeyZTONOAATDZXAON-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.99
Rot. Bonds2

About 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol

3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol (PubChem CID 25108247) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
PubChem CID25108247
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
SMILESOC1(c2ccc(-c3nc4ccccc4s3)cc2)CN2CCCCC2CO1
InChIInChI=1S/C21H22N2O2S/c24-21(14-23-12-4-3-5-17(23)13-25-21)16-10-8-15(9-11-16)20-22-18-6-1-2-7-19(18)26-20/h1-2,6-11,17,24H,3-5,12-14H2
InChIKeyZTONOAATDZXAON-UHFFFAOYSA-N
XLogP3.99
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol (CID 25108247) is 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol is OC1(c2ccc(-c3nc4ccccc4s3)cc2)CN2CCCCC2CO1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The InChIKey is ZTONOAATDZXAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-21(14-23-12-4-3-5-17(23)13-25-21)16-10-8-15(9-11-16)20-22-18-6-1-2-7-19(18)26-20/h1-2,6-11,17,24H,3-5,12-14H2.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol has a molecular weight of 366.49 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol is sourced from PubChem (CID 25108247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).