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

C20H20N4O2S — CID 22552616

IUPACN-(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
SMILESCCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)c2cc3occc3n12
InChIInChI=1S/C20H20N4O2S/c1-4-18-22-23-20(16-10-17-15(24(16)18)5-6-26-17)27-11-19(25)21-14-8-12(2)7-13(3)9-14/h5-10H,4,11H2,1-3H3,(H,21,25)
InChIKeyHUMIMBDCWBTDBO-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.39
Rot. Bonds5

About 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

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 (PubChem CID 22552616) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID22552616
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-(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
SMILESCCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)c2cc3occc3n12
InChIInChI=1S/C20H20N4O2S/c1-4-18-22-23-20(16-10-17-15(24(16)18)5-6-26-17)27-11-19(25)21-14-8-12(2)7-13(3)9-14/h5-10H,4,11H2,1-3H3,(H,21,25)
InChIKeyHUMIMBDCWBTDBO-UHFFFAOYSA-N
XLogP4.39
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[(12-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 22552549
N-(3,4-dimethoxyphenyl)-2-[(12-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 22552529
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
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-(3,5-dimethylphenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716372
9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 22552650
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 19716482
2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 53028752
N-(3,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532387
2-[(12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 22552358
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 55375714
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)c2cc3occc3n12.
What is the InChIKey of 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?
The InChIKey is HUMIMBDCWBTDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-4-18-22-23-20(16-10-17-15(24(16)18)5-6-26-17)27-11-19(25)21-14-8-12(2)7-13(3)9-14/h5-10H,4,11H2,1-3H3,(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 380.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22552616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).