3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C18H19N3OS — CID 177375805

IUPAC3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESC[C@H](Cc1ccccc1)Oc1ncnc2sc3c(c12)CCNC3
InChIInChI=1S/C18H19N3OS/c1-12(9-13-5-3-2-4-6-13)22-17-16-14-7-8-19-10-15(14)23-18(16)21-11-20-17/h2-6,11-12,19H,7-10H2,1H3/t12-/m1/s1
InChIKeyJXOHUXIUKPXLTB-GFCCVEGCSA-N
MW325.44 g/mol
LogP3.35
Rot. Bonds4

About 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 177375805) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
PubChem CID177375805
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESC[C@H](Cc1ccccc1)Oc1ncnc2sc3c(c12)CCNC3
InChIInChI=1S/C18H19N3OS/c1-12(9-13-5-3-2-4-6-13)22-17-16-14-7-8-19-10-15(14)23-18(16)21-11-20-17/h2-6,11-12,19H,7-10H2,1H3/t12-/m1/s1
InChIKeyJXOHUXIUKPXLTB-GFCCVEGCSA-N
XLogP3.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The IUPAC name of 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 177375805) is 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.
What is the SMILES notation for 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The canonical SMILES for 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is C[C@H](Cc1ccccc1)Oc1ncnc2sc3c(c12)CCNC3.
What is the InChIKey of 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The InChIKey is JXOHUXIUKPXLTB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-12(9-13-5-3-2-4-6-13)22-17-16-14-7-8-19-10-15(14)23-18(16)21-11-20-17/h2-6,11-12,19H,7-10H2,1H3/t12-/m1/s1.
What are the key properties of 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 325.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-phenylpropan-2-yl]oxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 177375805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).