(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C19H21N3O4S — CID 18078234

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCc1noc(C)c1COC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIInChI=1S/C19H21N3O4S/c1-10-15-17(20-14-7-5-4-6-8-22(14)18(15)23)27-16(10)19(24)25-9-13-11(2)21-26-12(13)3/h4-9H2,1-3H3
InChIKeyYEPIQLIPXBPPKQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.45
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 18078234) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
PubChem CID18078234
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCc1noc(C)c1COC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIInChI=1S/C19H21N3O4S/c1-10-15-17(20-14-7-5-4-6-8-22(14)18(15)23)27-16(10)19(24)25-9-13-11(2)21-26-12(13)3/h4-9H2,1-3H3
InChIKeyYEPIQLIPXBPPKQ-UHFFFAOYSA-N
XLogP3.45
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 18078234) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is Cc1noc(C)c1COC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is YEPIQLIPXBPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-10-15-17(20-14-7-5-4-6-8-22(14)18(15)23)27-16(10)19(24)25-9-13-11(2)21-26-12(13)3/h4-9H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 18078234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).