12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one

C17H22N2O2S — CID 13144478

IUPAC12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one
SMILESO=C(C1CCCCC1)N1CC(=O)N2CCc3sccc3C2C1
InChIInChI=1S/C17H22N2O2S/c20-16-11-18(17(21)12-4-2-1-3-5-12)10-14-13-7-9-22-15(13)6-8-19(14)16/h7,9,12,14H,1-6,8,10-11H2
InChIKeyMSIKXRIVFDAWIG-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.60
Rot. Bonds1

About 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one

12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one (PubChem CID 13144478) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one.

Molecular Properties

Compound Name12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one
PubChem CID13144478
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one
SMILESO=C(C1CCCCC1)N1CC(=O)N2CCc3sccc3C2C1
InChIInChI=1S/C17H22N2O2S/c20-16-11-18(17(21)12-4-2-1-3-5-12)10-14-13-7-9-22-15(13)6-8-19(14)16/h7,9,12,14H,1-6,8,10-11H2
InChIKeyMSIKXRIVFDAWIG-UHFFFAOYSA-N
XLogP2.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one?
The IUPAC name of 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one (CID 13144478) is 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one.
What is the SMILES notation for 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one?
The canonical SMILES for 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one is O=C(C1CCCCC1)N1CC(=O)N2CCc3sccc3C2C1.
What is the InChIKey of 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one?
The InChIKey is MSIKXRIVFDAWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-16-11-18(17(21)12-4-2-1-3-5-12)10-14-13-7-9-22-15(13)6-8-19(14)16/h7,9,12,14H,1-6,8,10-11H2.
What are the key properties of 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one?
12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one has a molecular weight of 318.44 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one is sourced from PubChem (CID 13144478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).