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

C21H26N4O4S — CID 155531461

IUPACmethyl 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
SMILESCOC(=O)CCCCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1
InChIInChI=1S/C21H26N4O4S/c1-12-17(13(2)29-24-12)19-22-20(27)18-14-8-10-25(11-15(14)30-21(18)23-19)9-6-4-5-7-16(26)28-3/h4-11H2,1-3H3,(H,22,23,27)
InChIKeyVOVXWILIVAVCBU-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.35
Rot. Bonds7

About 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

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 (PubChem CID 155531461) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID155531461
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Namemethyl 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
SMILESCOC(=O)CCCCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1
InChIInChI=1S/C21H26N4O4S/c1-12-17(13(2)29-24-12)19-22-20(27)18-14-8-10-25(11-15(14)30-21(18)23-19)9-6-4-5-7-16(26)28-3/h4-11H2,1-3H3,(H,22,23,27)
InChIKeyVOVXWILIVAVCBU-UHFFFAOYSA-N
XLogP3.35
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCCCN1CCc2c(sc3nc(-c4c(C)noc4C)[nH]c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is VOVXWILIVAVCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-12-17(13(2)29-24-12)19-22-20(27)18-14-8-10-25(11-15(14)30-21(18)23-19)9-6-4-5-7-16(26)28-3/h4-11H2,1-3H3,(H,22,23,27).
What are the key properties of 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?
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 has a molecular weight of 430.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155531461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).