3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

C20H21N3OS — CID 53140444

IUPAC3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
SMILESCSc1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1
InChIInChI=1S/C20H21N3OS/c1-22-12-15-9-10-23(13-14-5-3-8-18(22)19(14)15)20(24)21-16-6-4-7-17(11-16)25-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24)
InChIKeyJDJXQOWUNZVJOA-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.49
Rot. Bonds2

About 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (PubChem CID 53140444) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
PubChem CID53140444
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
SMILESCSc1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1
InChIInChI=1S/C20H21N3OS/c1-22-12-15-9-10-23(13-14-5-3-8-18(22)19(14)15)20(24)21-16-6-4-7-17(11-16)25-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24)
InChIKeyJDJXQOWUNZVJOA-UHFFFAOYSA-N
XLogP4.49
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140452
N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140337
3-methyl-N-(3,4,5-trimethoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140431
N-(2,5-difluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140353
N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140428
methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
CID 95094681
(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140286
(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140299
1-methyl-N-(3-methylsulfanylphenyl)-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53066842
4-methyl-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63123386
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23139938
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The IUPAC name of 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (CID 53140444) is 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.
What is the SMILES notation for 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The canonical SMILES for 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is CSc1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1.
What is the InChIKey of 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The InChIKey is JDJXQOWUNZVJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-22-12-15-9-10-23(13-14-5-3-8-18(22)19(14)15)20(24)21-16-6-4-7-17(11-16)25-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24).
What are the key properties of 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is sourced from PubChem (CID 53140444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).