N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C21H22N2OS — CID 20916361

IUPACN-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCCc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1
InChIInChI=1S/C21H22N2OS/c1-3-15-7-9-16(10-8-15)12-22-21(24)18-11-17-5-4-6-19-20(17)23(18)13-14(2)25-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyZRJFMOAIBVYCIU-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.63
Rot. Bonds4

About N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 20916361) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID20916361
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC NameN-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCCc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1
InChIInChI=1S/C21H22N2OS/c1-3-15-7-9-16(10-8-15)12-22-21(24)18-11-17-5-4-6-19-20(17)23(18)13-14(2)25-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyZRJFMOAIBVYCIU-UHFFFAOYSA-N
XLogP4.63
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 20916361) is N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is CCc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is ZRJFMOAIBVYCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-3-15-7-9-16(10-8-15)12-22-21(24)18-11-17-5-4-6-19-20(17)23(18)13-14(2)25-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 350.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 20916361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).