N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

C21H22N4O2S — CID 22552677

IUPACN-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(C)cc2C)c2cc3oc(C)cc3n12
InChIInChI=1S/C21H22N4O2S/c1-5-19-23-24-21(17-10-18-16(25(17)19)9-14(4)27-18)28-11-20(26)22-15-7-6-12(2)8-13(15)3/h6-10H,5,11H2,1-4H3,(H,22,26)
InChIKeyHPMKNULYGIDPOX-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.69
Rot. Bonds5

About N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (PubChem CID 22552677) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
PubChem CID22552677
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(C)cc2C)c2cc3oc(C)cc3n12
InChIInChI=1S/C21H22N4O2S/c1-5-19-23-24-21(17-10-18-16(25(17)19)9-14(4)27-18)28-11-20(26)22-15-7-6-12(2)8-13(15)3/h6-10H,5,11H2,1-4H3,(H,22,26)
InChIKeyHPMKNULYGIDPOX-UHFFFAOYSA-N
XLogP4.69
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552699
N-(2-chloro-4-methylphenyl)-2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552607
N-(3,5-dimethylphenyl)-2-[(12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552616
2-[(4,12-dimethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 22552599
2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 6623949
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
N-(2,4-dimethylphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 6401674
N-(2,4-dimethylphenyl)-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595610
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
N-(3-chloro-2-methylphenyl)-2-[(12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide
CID 22552413

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide (CID 22552677) is N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is CCc1nnc(SCC(=O)Nc2ccc(C)cc2C)c2cc3oc(C)cc3n12.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
The InChIKey is HPMKNULYGIDPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-5-19-23-24-21(17-10-18-16(25(17)19)9-14(4)27-18)28-11-20(26)22-15-7-6-12(2)8-13(15)3/h6-10H,5,11H2,1-4H3,(H,22,26).
What are the key properties of N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]acetamide is sourced from PubChem (CID 22552677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).