5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C26H24FN5OS — CID 4908038

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5ccc(F)cc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C26H24FN5OS/c1-16-4-10-19(11-5-16)29-23-21(13-28)20-12-26(2,3)33-14-22(20)24-30-31-25(32(23)24)34-15-17-6-8-18(27)9-7-17/h4-11,29H,12,14-15H2,1-3H3
InChIKeyFETUVTRFZNUCDM-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.94
Rot. Bonds5

About 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4908038) has the molecular formula C26H24FN5OS and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4908038
Molecular FormulaC26H24FN5OS
Molecular Weight473.58 g/mol
Exact Mass473.17
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5ccc(F)cc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C26H24FN5OS/c1-16-4-10-19(11-5-16)29-23-21(13-28)20-12-26(2,3)33-14-22(20)24-30-31-25(32(23)24)34-15-17-6-8-18(27)9-7-17/h4-11,29H,12,14-15H2,1-3H3
InChIKeyFETUVTRFZNUCDM-UHFFFAOYSA-N
XLogP5.94
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile with MolForge

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Related Compounds

ethyl {[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}(phenyl)acetate
CID 4908018
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-((4-methoxybenzyl)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 4973787
8,8-dimethyl-3-((2-(3-nitrophenyl)-2-oxoethyl)thio)-5-(phenylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4976208
2-({6-cyano-8,8-dimethyl-5-[(4-methylphenyl)amino]-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl}sulfanyl)-N,N-diphenylacetamide
CID 44665020
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)-N,N-diphenylacetamide
CID 44666687
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}-N-(3-methylphenyl)acetamide
CID 4901145
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
8,8-dimethyl-3-((2-(4-nitrophenyl)-2-oxoethyl)thio)-5-(p-tolylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4905875
8,8-dimethyl-3-((2-(4-nitrophenyl)-2-oxoethyl)thio)-5-(phenylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4907828
8,8-dimethyl-3-((4-nitrobenzyl)thio)-5-(p-tolylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4907839
2-({6-cyano-8,8-dimethyl-5-[(4-methylphenyl)amino]-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl}sulfanyl)-N-(3-methoxyphenyl)acetamide
CID 4910761

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4908038) is 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-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 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5ccc(F)cc5)n24)COC(C)(C)C3)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is FETUVTRFZNUCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5OS/c1-16-4-10-19(11-5-16)29-23-21(13-28)20-12-26(2,3)33-14-22(20)24-30-31-25(32(23)24)34-15-17-6-8-18(27)9-7-17/h4-11,29H,12,14-15H2,1-3H3.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-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 473.58 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-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 4908038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).