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

C19H22N4O4S — CID 155510506

IUPACmethyl 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
SMILESCOC(=O)CCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1
InChIInChI=1S/C19H22N4O4S/c1-10-15(11(2)27-22-10)17-20-18(25)16-12-6-8-23(7-4-5-14(24)26-3)9-13(12)28-19(16)21-17/h4-9H2,1-3H3,(H,20,21,25)
InChIKeyVTEXACAUDBDXNV-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.57
Rot. Bonds5

About 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

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 (PubChem CID 155510506) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID155510506
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Namemethyl 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
SMILESCOC(=O)CCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1
InChIInChI=1S/C19H22N4O4S/c1-10-15(11(2)27-22-10)17-20-18(25)16-12-6-8-23(7-4-5-14(24)26-3)9-13(12)28-19(16)21-17/h4-9H2,1-3H3,(H,20,21,25)
InChIKeyVTEXACAUDBDXNV-UHFFFAOYSA-N
XLogP2.57
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is VTEXACAUDBDXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-10-15(11(2)27-22-10)17-20-18(25)16-12-6-8-23(7-4-5-14(24)26-3)9-13(12)28-19(16)21-17/h4-9H2,1-3H3,(H,20,21,25).
What are the key properties of 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?
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 has a molecular weight of 402.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155510506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).