4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H20N6OS — CID 16653530

IUPAC4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(CCN4CCCCC4)ccc3n2n1
InChIInChI=1S/C16H20N6OS/c1-24-16-18-15-17-11-12-13(22(15)19-16)5-8-21(14(12)23)10-9-20-6-3-2-4-7-20/h5,8,11H,2-4,6-7,9-10H2,1H3
InChIKeyHQPWJTYOAMXUQN-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.65
Rot. Bonds4

About 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653530) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653530
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(CCN4CCCCC4)ccc3n2n1
InChIInChI=1S/C16H20N6OS/c1-24-16-18-15-17-11-12-13(22(15)19-16)5-8-21(14(12)23)10-9-20-6-3-2-4-7-20/h5,8,11H,2-4,6-7,9-10H2,1H3
InChIKeyHQPWJTYOAMXUQN-UHFFFAOYSA-N
XLogP1.65
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653530) is 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CSc1nc2ncc3c(=O)n(CCN4CCCCC4)ccc3n2n1.
What is the InChIKey of 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is HQPWJTYOAMXUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-24-16-18-15-17-11-12-13(22(15)19-16)5-8-21(14(12)23)10-9-20-6-3-2-4-7-20/h5,8,11H,2-4,6-7,9-10H2,1H3.
What are the key properties of 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 344.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16653530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).