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

C21H23N5OS — CID 4906235

IUPAC7-anilino-11,11-dimethyl-5-propylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C21H23N5OS/c1-4-10-28-20-25-24-19-17-13-27-21(2,3)11-15(17)16(12-22)18(26(19)20)23-14-8-6-5-7-9-14/h5-9,23H,4,10-11,13H2,1-3H3
InChIKeyQCMNDTUXCVUZKM-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.70
Rot. Bonds5

About 7-anilino-11,11-dimethyl-5-propylsulfanyl-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-propylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4906235) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 7-anilino-11,11-dimethyl-5-propylsulfanyl-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-propylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4906235
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name7-anilino-11,11-dimethyl-5-propylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C21H23N5OS/c1-4-10-28-20-25-24-19-17-13-27-21(2,3)11-15(17)16(12-22)18(26(19)20)23-14-8-6-5-7-9-14/h5-9,23H,4,10-11,13H2,1-3H3
InChIKeyQCMNDTUXCVUZKM-UHFFFAOYSA-N
XLogP4.70
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.70
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-propylsulfanyl-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-propylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4906235) is 7-anilino-11,11-dimethyl-5-propylsulfanyl-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-propylsulfanyl-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-propylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CCCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.
What is the InChIKey of 7-anilino-11,11-dimethyl-5-propylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is QCMNDTUXCVUZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-4-10-28-20-25-24-19-17-13-27-21(2,3)11-15(17)16(12-22)18(26(19)20)23-14-8-6-5-7-9-14/h5-9,23H,4,10-11,13H2,1-3H3.
What are the key properties of 7-anilino-11,11-dimethyl-5-propylsulfanyl-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-propylsulfanyl-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 393.52 g/mol, XLogP of 4.70, 5 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-propylsulfanyl-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 4906235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).