7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

C19H19N3S — CID 130360722

IUPAC7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESc1ccc(N2CCC(C3c4sccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C19H19N3S/c1-2-4-15(5-3-1)21-9-6-14(7-10-21)18-19-16(8-11-23-19)17-12-20-13-22(17)18/h1-5,8,11-14,18H,6-7,9-10H2
InChIKeyUZSOQSFEGWQNQF-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.43
Rot. Bonds2

About 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (PubChem CID 130360722) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.

Molecular Properties

Compound Name7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
PubChem CID130360722
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESc1ccc(N2CCC(C3c4sccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C19H19N3S/c1-2-4-15(5-3-1)21-9-6-14(7-10-21)18-19-16(8-11-23-19)17-12-20-13-22(17)18/h1-5,8,11-14,18H,6-7,9-10H2
InChIKeyUZSOQSFEGWQNQF-UHFFFAOYSA-N
XLogP4.43
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The IUPAC name of 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (CID 130360722) is 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.
What is the SMILES notation for 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The canonical SMILES for 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is c1ccc(N2CCC(C3c4sccc4-c4cncn43)CC2)cc1.
What is the InChIKey of 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The InChIKey is UZSOQSFEGWQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-2-4-15(5-3-1)21-9-6-14(7-10-21)18-19-16(8-11-23-19)17-12-20-13-22(17)18/h1-5,8,11-14,18H,6-7,9-10H2.
What are the key properties of 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene has a molecular weight of 321.45 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-phenylpiperidin-4-yl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is sourced from PubChem (CID 130360722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).