2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide

C28H36N6O2S — CID 4902115

IUPAC2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C28H36N6O2S/c1-5-7-14-33(15-8-6-2)24(35)19-37-27-32-31-26-23-18-36-28(3,4)16-21(23)22(17-29)25(34(26)27)30-20-12-10-9-11-13-20/h9-13,30H,5-8,14-16,18-19H2,1-4H3
InChIKeyBUYWKMPXLDOJSZ-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.72
Rot. Bonds11

About 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide

2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide (PubChem CID 4902115) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide.

Molecular Properties

Compound Name2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide
PubChem CID4902115
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC Name2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C28H36N6O2S/c1-5-7-14-33(15-8-6-2)24(35)19-37-27-32-31-26-23-18-36-28(3,4)16-21(23)22(17-29)25(34(26)27)30-20-12-10-9-11-13-20/h9-13,30H,5-8,14-16,18-19H2,1-4H3
InChIKeyBUYWKMPXLDOJSZ-UHFFFAOYSA-N
XLogP5.72
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide?
The IUPAC name of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide (CID 4902115) is 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide.
What is the SMILES notation for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide?
The canonical SMILES for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide is CCCCN(CCCC)C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.
What is the InChIKey of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide?
The InChIKey is BUYWKMPXLDOJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-5-7-14-33(15-8-6-2)24(35)19-37-27-32-31-26-23-18-36-28(3,4)16-21(23)22(17-29)25(34(26)27)30-20-12-10-9-11-13-20/h9-13,30H,5-8,14-16,18-19H2,1-4H3.
What are the key properties of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide?
2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide has a molecular weight of 520.70 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N,N-dibutylacetamide is sourced from PubChem (CID 4902115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).