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

C22H25N5OS — CID 4901989

IUPAC7-anilino-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCCCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C22H25N5OS/c1-4-5-11-29-21-26-25-20-18-14-28-22(2,3)12-16(18)17(13-23)19(27(20)21)24-15-9-7-6-8-10-15/h6-10,24H,4-5,11-12,14H2,1-3H3
InChIKeyMIMUTJSJPQDXND-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.09
Rot. Bonds6

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

7-anilino-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4901989) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 7-anilino-5-butylsulfanyl-11,11-dimethyl-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-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4901989
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name7-anilino-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCCCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C22H25N5OS/c1-4-5-11-29-21-26-25-20-18-14-28-22(2,3)12-16(18)17(13-23)19(27(20)21)24-15-9-7-6-8-10-15/h6-10,24H,4-5,11-12,14H2,1-3H3
InChIKeyMIMUTJSJPQDXND-UHFFFAOYSA-N
XLogP5.09
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-anilino-5-butylsulfanyl-11,11-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of 7-anilino-5-butylsulfanyl-11,11-dimethyl-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-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4901989) is 7-anilino-5-butylsulfanyl-11,11-dimethyl-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-5-butylsulfanyl-11,11-dimethyl-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-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CCCCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.
What is the InChIKey of 7-anilino-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is MIMUTJSJPQDXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-4-5-11-29-21-26-25-20-18-14-28-22(2,3)12-16(18)17(13-23)19(27(20)21)24-15-9-7-6-8-10-15/h6-10,24H,4-5,11-12,14H2,1-3H3.
What are the key properties of 7-anilino-5-butylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-anilino-5-butylsulfanyl-11,11-dimethyl-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 407.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-5-butylsulfanyl-11,11-dimethyl-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 4901989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).