9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one

C23H25N3O2S — CID 3170573

IUPAC9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
SMILESO=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCC1)N1CCCCC1
InChIInChI=1S/C23H25N3O2S/c27-19-14-24-22(16-8-3-1-4-9-16)21-17-10-7-11-18(17)29-23(21)26(19)15-20(28)25-12-5-2-6-13-25/h1,3-4,8-9H,2,5-7,10-15H2
InChIKeyVUYOFRNJBVDSTK-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.43
Rot. Bonds3

About 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one

9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one (PubChem CID 3170573) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one.

Molecular Properties

Compound Name9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
PubChem CID3170573
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
SMILESO=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCC1)N1CCCCC1
InChIInChI=1S/C23H25N3O2S/c27-19-14-24-22(16-8-3-1-4-9-16)21-17-10-7-11-18(17)29-23(21)26(19)15-20(28)25-12-5-2-6-13-25/h1,3-4,8-9H,2,5-7,10-15H2
InChIKeyVUYOFRNJBVDSTK-UHFFFAOYSA-N
XLogP3.43
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The IUPAC name of 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one (CID 3170573) is 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one.
What is the SMILES notation for 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The canonical SMILES for 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one is O=C(CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCC1)N1CCCCC1.
What is the InChIKey of 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The InChIKey is VUYOFRNJBVDSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-19-14-24-22(16-8-3-1-4-9-16)21-17-10-7-11-18(17)29-23(21)26(19)15-20(28)25-12-5-2-6-13-25/h1,3-4,8-9H,2,5-7,10-15H2.
What are the key properties of 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one has a molecular weight of 407.54 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one is sourced from PubChem (CID 3170573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).