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]acetamide

C20H20N6O2S — CID 4911436

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]acetamide
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(N)=O)nnc3c2CO1
InChIInChI=1S/C20H20N6O2S/c1-20(2)8-13-14(9-21)17(23-12-6-4-3-5-7-12)26-18(15(13)10-28-20)24-25-19(26)29-11-16(22)27/h3-7,23H,8,10-11H2,1-2H3,(H2,22,27)
InChIKeyKNRWEMVIPBNBQB-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.77
Rot. Bonds5

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]acetamide

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]acetamide (PubChem CID 4911436) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 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]acetamide.

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]acetamide
PubChem CID4911436
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
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]acetamide
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(N)=O)nnc3c2CO1
InChIInChI=1S/C20H20N6O2S/c1-20(2)8-13-14(9-21)17(23-12-6-4-3-5-7-12)26-18(15(13)10-28-20)24-25-19(26)29-11-16(22)27/h3-7,23H,8,10-11H2,1-2H3,(H2,22,27)
InChIKeyKNRWEMVIPBNBQB-UHFFFAOYSA-N
XLogP2.77
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
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]acetamide 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]acetamide?
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]acetamide (CID 4911436) 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]acetamide.
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]acetamide?
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]acetamide is CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(N)=O)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]acetamide?
The InChIKey is KNRWEMVIPBNBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-20(2)8-13-14(9-21)17(23-12-6-4-3-5-7-12)26-18(15(13)10-28-20)24-25-19(26)29-11-16(22)27/h3-7,23H,8,10-11H2,1-2H3,(H2,22,27).
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]acetamide?
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]acetamide has a molecular weight of 408.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 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]acetamide is sourced from PubChem (CID 4911436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).