3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole

C15H15N3OS2 — CID 727608

IUPAC3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C15H15N3OS2/c1-8-11(9(2)19-18-8)6-20-14-13-10-4-3-5-12(10)21-15(13)17-7-16-14/h7H,3-6H2,1-2H3
InChIKeyAYHMAAKDWBZPQS-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.08
Rot. Bonds3

About 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole

3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole (PubChem CID 727608) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole
PubChem CID727608
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C15H15N3OS2/c1-8-11(9(2)19-18-8)6-20-14-13-10-4-3-5-12(10)21-15(13)17-7-16-14/h7H,3-6H2,1-2H3
InChIKeyAYHMAAKDWBZPQS-UHFFFAOYSA-N
XLogP4.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole with MolForge

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Related Compounds

4-(((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 704147
4-{[(3,5-dimethyl-4-isoxazolyl)methyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine
CID 829569
4-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3577161
4-(((5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1278629
4-(((5-(3,4-Dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1277323
3,5-Dimethyl-4-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
CID 2372536
3-(7-Thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole
CID 2573698
(3,5-Dimethyl-4-isoxazolyl)methyl 2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl sulfide
CID 705144
4-[[6-(4-Fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 7468829
3-[[6-(4-Fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 7630828
3-[[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 28595111
4-[[4-[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 43069714

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole (CID 727608) is 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole is Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole?
The InChIKey is AYHMAAKDWBZPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-8-11(9(2)19-18-8)6-20-14-13-10-4-3-5-12(10)21-15(13)17-7-16-14/h7H,3-6H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole?
3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole has a molecular weight of 317.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,2-oxazole is sourced from PubChem (CID 727608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).