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

C26H25N5OS — CID 4904166

IUPAC7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-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(Nc3ccccc3)n3c(SCCc4ccccc4)nnc3c2CO1
InChIInChI=1S/C26H25N5OS/c1-26(2)15-20-21(16-27)23(28-19-11-7-4-8-12-19)31-24(22(20)17-32-26)29-30-25(31)33-14-13-18-9-5-3-6-10-18/h3-12,28H,13-15,17H2,1-2H3
InChIKeyBTDLZBSNCHVOFE-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.53
Rot. Bonds6

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

7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4904166) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4904166
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-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(Nc3ccccc3)n3c(SCCc4ccccc4)nnc3c2CO1
InChIInChI=1S/C26H25N5OS/c1-26(2)15-20-21(16-27)23(28-19-11-7-4-8-12-19)31-24(22(20)17-32-26)29-30-25(31)33-14-13-18-9-5-3-6-10-18/h3-12,28H,13-15,17H2,1-2H3
InChIKeyBTDLZBSNCHVOFE-UHFFFAOYSA-N
XLogP5.53
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4904166) is 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-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 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-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(Nc3ccccc3)n3c(SCCc4ccccc4)nnc3c2CO1.
What is the InChIKey of 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is BTDLZBSNCHVOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-26(2)15-20-21(16-27)23(28-19-11-7-4-8-12-19)31-24(22(20)17-32-26)29-30-25(31)33-14-13-18-9-5-3-6-10-18/h3-12,28H,13-15,17H2,1-2H3.
What are the key properties of 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-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 455.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-11,11-dimethyl-5-(2-phenylethylsulfanyl)-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 4904166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).