11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C21H22N4OS — CID 154700833

IUPAC11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCCc3ccccc3)n3cnnc3c2CO1
InChIInChI=1S/C21H22N4OS/c1-21(2)11-16-17(12-22)20(25-14-23-24-19(25)18(16)13-26-21)27-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-11,13H2,1-2H3
InChIKeyOYKZMFMCITZJKX-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.18
Rot. Bonds5

About 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 154700833) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID154700833
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCCc3ccccc3)n3cnnc3c2CO1
InChIInChI=1S/C21H22N4OS/c1-21(2)11-16-17(12-22)20(25-14-23-24-19(25)18(16)13-26-21)27-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-11,13H2,1-2H3
InChIKeyOYKZMFMCITZJKX-UHFFFAOYSA-N
XLogP4.18
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8,8-dimethyl-5-(phenylamino)-3-[(3-phenylpropyl)sulfanyl]-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4910579
3,3-Dimethyl-6-(2-phenylethylsulfanyl)-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 86282300
N,N-dibutyl-2-{[6-cyano-8,8-dimethyl-5-(phenylamino)-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl}acetamide
CID 4902115
3-((4-fluorobenzyl)thio)-8,8-dimethyl-5-(p-tolylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4908038
2-((6-cyano-8,8-dimethyl-5-(phenylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl)thio)acetamide
CID 4911436
5-Anilino-8,8-dimethyl-3-(methylsulfanyl)-7,10dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4974463
2-benzyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1260611
3-(ethylsulfanyl)-8,8-dimethyl-5-(phenylamino)-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4902841
8,8-dimethyl-5-(phenylamino)-3-[(2-phenylethyl)sulfanyl]-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4904166
5-Anilino-8,8-dimethyl-3-(propylsulfanyl)-7,10dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4906235
Methyl ({6-cyano-8,8-dimethyl-5-(4-methylanilino)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl}sulfanyl)acetate
CID 4906674
3-{[2-(dimethylamino)ethyl]sulfanyl}-8,8-dimethyl-5-(phenylamino)-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4907858

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 154700833) is 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.
What is the SMILES notation for 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CC1(C)Cc2c(C#N)c(SCCCc3ccccc3)n3cnnc3c2CO1.
What is the InChIKey of 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is OYKZMFMCITZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-21(2)11-16-17(12-22)20(25-14-23-24-19(25)18(16)13-26-21)27-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-11,13H2,1-2H3.
What are the key properties of 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile has a molecular weight of 378.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-7-(3-phenylpropylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is sourced from PubChem (CID 154700833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).