15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene

C18H21N3O4S — CID 2030687

IUPAC15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
SMILESCOC(CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3)OC
InChIInChI=1S/C18H21N3O4S/c1-18(2)6-12-10(7-24-18)5-11-14-15(25-16(11)21-12)17(20-9-19-14)26-8-13(22-3)23-4/h5,9,13H,6-8H2,1-4H3
InChIKeyUFDKVXFROJACKH-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.33
Rot. Bonds5

About 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene

15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene (PubChem CID 2030687) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene.

Molecular Properties

Compound Name15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
PubChem CID2030687
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
SMILESCOC(CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3)OC
InChIInChI=1S/C18H21N3O4S/c1-18(2)6-12-10(7-24-18)5-11-14-15(25-16(11)21-12)17(20-9-19-14)26-8-13(22-3)23-4/h5,9,13H,6-8H2,1-4H3
InChIKeyUFDKVXFROJACKH-UHFFFAOYSA-N
XLogP3.33
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The IUPAC name of 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene (CID 2030687) is 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene.
What is the SMILES notation for 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The canonical SMILES for 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene is COC(CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3)OC.
What is the InChIKey of 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
The InChIKey is UFDKVXFROJACKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-18(2)6-12-10(7-24-18)5-11-14-15(25-16(11)21-12)17(20-9-19-14)26-8-13(22-3)23-4/h5,9,13H,6-8H2,1-4H3.
What are the key properties of 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene?
15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene has a molecular weight of 375.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,2-dimethoxyethylsulfanyl)-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene is sourced from PubChem (CID 2030687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).