5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C15H16N4O2S — CID 155551883

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C)C3
InChIInChI=1S/C15H16N4O2S/c1-7-11(8(2)21-18-7)13-16-14(20)12-9-4-5-19(3)6-10(9)22-15(12)17-13/h4-6H2,1-3H3,(H,16,17,20)
InChIKeyUVMZHKDIDWRYKO-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.24
Rot. Bonds1

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 155551883) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID155551883
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C)C3
InChIInChI=1S/C15H16N4O2S/c1-7-11(8(2)21-18-7)13-16-14(20)12-9-4-5-19(3)6-10(9)22-15(12)17-13/h4-6H2,1-3H3,(H,16,17,20)
InChIKeyUVMZHKDIDWRYKO-UHFFFAOYSA-N
XLogP2.24
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

3-allyl-2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2214824
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2371697
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxybutanamide
CID 155511921
N-(2-aminophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]hexanamide
CID 155513192
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxyhexanamide
CID 155545907
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxyacetamide
CID 155555451
N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide
CID 155561539
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 982889
3-Cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2105272
Methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]butanoate
CID 155510506
Methyl 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetate
CID 155520762
Methyl 6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]hexanoate
CID 155531461

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 155551883) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(C)C3.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is UVMZHKDIDWRYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-7-11(8(2)21-18-7)13-16-14(20)12-9-4-5-19(3)6-10(9)22-15(12)17-13/h4-6H2,1-3H3,(H,16,17,20).
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 316.39 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 155551883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).