N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H33N3O2S — CID 22514676

IUPACN-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1ccc(N2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCCCCC2)cc1C
InChIInChI=1S/C27H33N3O2S/c1-18-11-12-21(15-19(18)2)30-25(31)23-16-24-22(13-14-33-24)29(23)17-27(30,3)26(32)28-20-9-7-5-4-6-8-10-20/h11-16,20H,4-10,17H2,1-3H3,(H,28,32)
InChIKeyKELIPWBLFLBYCW-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.97
Rot. Bonds3

About N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514676) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID22514676
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC NameN-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1ccc(N2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCCCCC2)cc1C
InChIInChI=1S/C27H33N3O2S/c1-18-11-12-21(15-19(18)2)30-25(31)23-16-24-22(13-14-33-24)29(23)17-27(30,3)26(32)28-20-9-7-5-4-6-8-10-20/h11-16,20H,4-10,17H2,1-3H3,(H,28,32)
InChIKeyKELIPWBLFLBYCW-UHFFFAOYSA-N
XLogP5.97
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Related Compounds

(11S)-N-cyclopentyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737297
N-cyclohexyl-11-methyl-9-oxo-10-propan-2-yl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46271467
10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514587
N-cyclopentyl-11-methyl-9-oxo-10-propan-2-yl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 53298919
(11R)-10-(3,4-dimethoxyphenyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903358
10-[(4-chlorophenyl)methyl]-N-cyclohexyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756134
(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-11-methyl-10-(4-methylphenyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737126
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-11-methyl-10-(4-methylphenyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737125
(11R)-10-[(4-chlorophenyl)methyl]-N-cyclopentyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903378
N-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514706
N-cyclopentyl-10-(3-methoxypropyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514646
(11R)-N-cycloheptyl-11-methyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721426

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514676) is N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1ccc(N2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCCCCC2)cc1C.
What is the InChIKey of N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is KELIPWBLFLBYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-18-11-12-21(15-19(18)2)30-25(31)23-16-24-22(13-14-33-24)29(23)17-27(30,3)26(32)28-20-9-7-5-4-6-8-10-20/h11-16,20H,4-10,17H2,1-3H3,(H,28,32).
What are the key properties of N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 463.65 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).