N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide

C22H25N3O4S — CID 78525088

IUPACN-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide
SMILESCOc1ccc(C(=O)N2CC3CC(C2)c2c(NC(=O)CSC)ccc(=O)n2C3)cc1
InChIInChI=1S/C22H25N3O4S/c1-29-17-5-3-15(4-6-17)22(28)24-10-14-9-16(12-24)21-18(23-19(26)13-30-2)7-8-20(27)25(21)11-14/h3-8,14,16H,9-13H2,1-2H3,(H,23,26)
InChIKeyZBGRVRHPXRRQIP-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.42
Rot. Bonds5

About N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide

N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide (PubChem CID 78525088) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide
PubChem CID78525088
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide
SMILESCOc1ccc(C(=O)N2CC3CC(C2)c2c(NC(=O)CSC)ccc(=O)n2C3)cc1
InChIInChI=1S/C22H25N3O4S/c1-29-17-5-3-15(4-6-17)22(28)24-10-14-9-16(12-24)21-18(23-19(26)13-30-2)7-8-20(27)25(21)11-14/h3-8,14,16H,9-13H2,1-2H3,(H,23,26)
InChIKeyZBGRVRHPXRRQIP-UHFFFAOYSA-N
XLogP2.42
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093
(1S,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162818419
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144213
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885
1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(2-methoxyphenyl)urea
CID 162808828
(1R,9S)-3-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144101
(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675107
N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide
CID 7156245
N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide
CID 74579423
(1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144146
1-[(1S,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea
CID 162982252
3-(furan-2-carbonylamino)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 85006826

Frequently Asked Questions

What is the IUPAC name of N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide (CID 78525088) is N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide is COc1ccc(C(=O)N2CC3CC(C2)c2c(NC(=O)CSC)ccc(=O)n2C3)cc1.
What is the InChIKey of N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide?
The InChIKey is ZBGRVRHPXRRQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-29-17-5-3-15(4-6-17)22(28)24-10-14-9-16(12-24)21-18(23-19(26)13-30-2)7-8-20(27)25(21)11-14/h3-8,14,16H,9-13H2,1-2H3,(H,23,26).
What are the key properties of N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide?
N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide has a molecular weight of 427.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 78525088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).