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

C25H30N6O2S — CID 4911299

IUPAC2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3
InChIInChI=1S/C25H30N6O2S/c1-6-30(7-2)21(32)15-34-24-29-28-23-20-14-33-25(4,5)12-18(20)19(13-26)22(31(23)24)27-17-10-8-16(3)9-11-17/h8-11,27H,6-7,12,14-15H2,1-5H3
InChIKeyHQVOWVFKHUFQEZ-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.46
Rot. Bonds7

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

2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 4911299) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID4911299
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3
InChIInChI=1S/C25H30N6O2S/c1-6-30(7-2)21(32)15-34-24-29-28-23-20-14-33-25(4,5)12-18(20)19(13-26)22(31(23)24)27-17-10-8-16(3)9-11-17/h8-11,27H,6-7,12,14-15H2,1-5H3
InChIKeyHQVOWVFKHUFQEZ-UHFFFAOYSA-N
XLogP4.46
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide (CID 4911299) is 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3.
What is the InChIKey of 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is HQVOWVFKHUFQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-6-30(7-2)21(32)15-34-24-29-28-23-20-14-33-25(4,5)12-18(20)19(13-26)22(31(23)24)27-17-10-8-16(3)9-11-17/h8-11,27H,6-7,12,14-15H2,1-5H3.
What are the key properties of 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide?
2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 478.62 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 4911299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).