4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C18H23N3O3S — CID 46085836

IUPAC4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCC(=O)N1CCc2c(sc3[nH]c(=O)n(C4CCCCC4)c(=O)c23)C1
InChIInChI=1S/C18H23N3O3S/c1-2-14(22)20-9-8-12-13(10-20)25-16-15(12)17(23)21(18(24)19-16)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,19,24)
InChIKeyPOZFNYSPHAWEFM-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.55
Rot. Bonds2

About 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 46085836) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID46085836
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCC(=O)N1CCc2c(sc3[nH]c(=O)n(C4CCCCC4)c(=O)c23)C1
InChIInChI=1S/C18H23N3O3S/c1-2-14(22)20-9-8-12-13(10-20)25-16-15(12)17(23)21(18(24)19-16)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,19,24)
InChIKeyPOZFNYSPHAWEFM-UHFFFAOYSA-N
XLogP2.55
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 46085836) is 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CCC(=O)N1CCc2c(sc3[nH]c(=O)n(C4CCCCC4)c(=O)c23)C1.
What is the InChIKey of 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is POZFNYSPHAWEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-14(22)20-9-8-12-13(10-20)25-16-15(12)17(23)21(18(24)19-16)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H,19,24).
What are the key properties of 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 361.47 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 46085836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).