3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine

C16H18N2OS — CID 102748312

IUPAC3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine
SMILESc1ccc2c(c1)CCCc1sc(C3COCCN3)nc1-2
InChIInChI=1S/C16H18N2OS/c1-2-6-12-11(4-1)5-3-7-14-15(12)18-16(20-14)13-10-19-9-8-17-13/h1-2,4,6,13,17H,3,5,7-10H2
InChIKeyIXICPWLPHCMGLG-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.96
Rot. Bonds1

About 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine

3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine (PubChem CID 102748312) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine.

Molecular Properties

Compound Name3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine
PubChem CID102748312
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine
SMILESc1ccc2c(c1)CCCc1sc(C3COCCN3)nc1-2
InChIInChI=1S/C16H18N2OS/c1-2-6-12-11(4-1)5-3-7-14-15(12)18-16(20-14)13-10-19-9-8-17-13/h1-2,4,6,13,17H,3,5,7-10H2
InChIKeyIXICPWLPHCMGLG-UHFFFAOYSA-N
XLogP2.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine?
The IUPAC name of 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine (CID 102748312) is 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine.
What is the SMILES notation for 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine?
The canonical SMILES for 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine is c1ccc2c(c1)CCCc1sc(C3COCCN3)nc1-2.
What is the InChIKey of 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine?
The InChIKey is IXICPWLPHCMGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-6-12-11(4-1)5-3-7-14-15(12)18-16(20-14)13-10-19-9-8-17-13/h1-2,4,6,13,17H,3,5,7-10H2.
What are the key properties of 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine?
3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine has a molecular weight of 286.40 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine is sourced from PubChem (CID 102748312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).