N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

C18H16N4O3S2 — CID 22552235

IUPACN-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nncn3c2cc2sccc23)cc(OC)c1
InChIInChI=1S/C18H16N4O3S2/c1-24-12-5-11(6-13(7-12)25-2)20-17(23)9-27-18-15-8-16-14(3-4-26-16)22(15)10-19-21-18/h3-8,10H,9H2,1-2H3,(H,20,23)
InChIKeyCKASQUJCBPQVLO-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.69
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (PubChem CID 22552235) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
PubChem CID22552235
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC NameN-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nncn3c2cc2sccc23)cc(OC)c1
InChIInChI=1S/C18H16N4O3S2/c1-24-12-5-11(6-13(7-12)25-2)20-17(23)9-27-18-15-8-16-14(3-4-26-16)22(15)10-19-21-18/h3-8,10H,9H2,1-2H3,(H,20,23)
InChIKeyCKASQUJCBPQVLO-UHFFFAOYSA-N
XLogP3.69
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552244
N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552242
N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552236
N-(4-ethylphenyl)-2-[(12-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 22552276
N-(3,5-dimethoxyphenyl)-2-(4-oxothieno[3,2-c]pyridin-5-yl)acetamide
CID 46396038
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 51319417
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5145011
N-(3,5-dimethoxyphenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23881198
N-(3,5-dimethoxyphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 18562693
N-(3,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2708614
N-(3,5-dimethoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4272884

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (CID 22552235) is N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is COc1cc(NC(=O)CSc2nncn3c2cc2sccc23)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The InChIKey is CKASQUJCBPQVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-24-12-5-11(6-13(7-12)25-2)20-17(23)9-27-18-15-8-16-14(3-4-26-16)22(15)10-19-21-18/h3-8,10H,9H2,1-2H3,(H,20,23).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide has a molecular weight of 400.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is sourced from PubChem (CID 22552235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).