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

C17H18N4O4S — CID 155520762

IUPACmethyl 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
SMILESCOC(=O)CN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1
InChIInChI=1S/C17H18N4O4S/c1-8-13(9(2)25-20-8)15-18-16(23)14-10-4-5-21(7-12(22)24-3)6-11(10)26-17(14)19-15/h4-7H2,1-3H3,(H,18,19,23)
InChIKeyAVXSUHRRPWPCKF-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.79
Rot. Bonds3

About 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

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 (PubChem CID 155520762) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID155520762
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Namemethyl 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
SMILESCOC(=O)CN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1
InChIInChI=1S/C17H18N4O4S/c1-8-13(9(2)25-20-8)15-18-16(23)14-10-4-5-21(7-12(22)24-3)6-11(10)26-17(14)19-15/h4-7H2,1-3H3,(H,18,19,23)
InChIKeyAVXSUHRRPWPCKF-UHFFFAOYSA-N
XLogP1.79
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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 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
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
3-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1412239
3-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1412275
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7250481
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7250483
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7359977
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7539525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is AVXSUHRRPWPCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-8-13(9(2)25-20-8)15-18-16(23)14-10-4-5-21(7-12(22)24-3)6-11(10)26-17(14)19-15/h4-7H2,1-3H3,(H,18,19,23).
What are the key properties of 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?
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 has a molecular weight of 374.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155520762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).