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-diphenylacetamide

C32H28N6O2S — CID 44666687

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-diphenylacetamide
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)N(c4ccccc4)c4ccccc4)nnc3c2CO1
InChIInChI=1S/C32H28N6O2S/c1-32(2)18-25-26(19-33)29(34-22-12-6-3-7-13-22)38-30(27(25)20-40-32)35-36-31(38)41-21-28(39)37(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,34H,18,20-21H2,1-2H3
InChIKeyYNZAJXGUTALWPC-UHFFFAOYSA-N
MW560.68 g/mol
LogP6.65
Rot. Bonds7

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-diphenylacetamide

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-diphenylacetamide (PubChem CID 44666687) has the molecular formula C32H28N6O2S and a molecular weight of 560.68 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-diphenylacetamide.

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-diphenylacetamide
PubChem CID44666687
Molecular FormulaC32H28N6O2S
Molecular Weight560.68 g/mol
Exact Mass560.20
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-diphenylacetamide
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)N(c4ccccc4)c4ccccc4)nnc3c2CO1
InChIInChI=1S/C32H28N6O2S/c1-32(2)18-25-26(19-33)29(34-22-12-6-3-7-13-22)38-30(27(25)20-40-32)35-36-31(38)41-21-28(39)37(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,34H,18,20-21H2,1-2H3
InChIKeyYNZAJXGUTALWPC-UHFFFAOYSA-N
XLogP6.65
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 56.65
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-diphenylacetamide 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-diphenylacetamide?
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-diphenylacetamide (CID 44666687) 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-diphenylacetamide.
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-diphenylacetamide?
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-diphenylacetamide is CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)N(c4ccccc4)c4ccccc4)nnc3c2CO1.
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-diphenylacetamide?
The InChIKey is YNZAJXGUTALWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2S/c1-32(2)18-25-26(19-33)29(34-22-12-6-3-7-13-22)38-30(27(25)20-40-32)35-36-31(38)41-21-28(39)37(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,34H,18,20-21H2,1-2H3.
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-diphenylacetamide?
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-diphenylacetamide has a molecular weight of 560.68 g/mol, XLogP of 6.65, 7 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-diphenylacetamide is sourced from PubChem (CID 44666687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).