3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole

C17H19N3OS2 — CID 829569

IUPAC3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3
InChIInChI=1S/C17H19N3OS2/c1-10-13(11(2)21-20-10)8-22-16-15-12-6-4-3-5-7-14(12)23-17(15)19-9-18-16/h9H,3-8H2,1-2H3
InChIKeyUDZUHRJILUIVED-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.86
Rot. Bonds3

About 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole

3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole (PubChem CID 829569) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole
PubChem CID829569
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3
InChIInChI=1S/C17H19N3OS2/c1-10-13(11(2)21-20-10)8-22-16-15-12-6-4-3-5-7-14(12)23-17(15)19-9-18-16/h9H,3-8H2,1-2H3
InChIKeyUDZUHRJILUIVED-UHFFFAOYSA-N
XLogP4.86
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-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-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
7-Tert-butyl-2-[(5-methylisoxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine
CID 129906146
12-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraene
CID 727608
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
5-(4-Fluorophenyl)-4-methyl-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
CID 8845039

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole (CID 829569) is 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole is Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3.
What is the InChIKey of 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole?
The InChIKey is UDZUHRJILUIVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-10-13(11(2)21-20-10)8-22-16-15-12-6-4-3-5-7-14(12)23-17(15)19-9-18-16/h9H,3-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole?
3,5-dimethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole has a molecular weight of 345.49 g/mol, XLogP of 4.86, 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-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanylmethyl)-1,2-oxazole is sourced from PubChem (CID 829569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).