N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide

C22H22N4O2S — CID 7997418

IUPACN-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C22H22N4O2S/c1-4-25(11-16-8-6-5-7-9-16)17(27)12-26-13-23-19-18-14(2)10-15(3)24-21(18)29-20(19)22(26)28/h5-10,13H,4,11-12H2,1-3H3
InChIKeyDWCHZSYWVPTQIL-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.67
Rot. Bonds5

About N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide

N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide (PubChem CID 7997418) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide
PubChem CID7997418
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C22H22N4O2S/c1-4-25(11-16-8-6-5-7-9-16)17(27)12-26-13-23-19-18-14(2)10-15(3)24-21(18)29-20(19)22(26)28/h5-10,13H,4,11-12H2,1-3H3
InChIKeyDWCHZSYWVPTQIL-UHFFFAOYSA-N
XLogP3.67
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide?
The IUPAC name of N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide (CID 7997418) is N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O.
What is the InChIKey of N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide?
The InChIKey is DWCHZSYWVPTQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-25(11-16-8-6-5-7-9-16)17(27)12-26-13-23-19-18-14(2)10-15(3)24-21(18)29-20(19)22(26)28/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide?
N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide has a molecular weight of 406.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-ethylacetamide is sourced from PubChem (CID 7997418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).