N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide

C20H22N6O2S2 — CID 55545821

IUPACN-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)Cc1c(C)nc2nc(SC)nn2c1C)c1nc2ccccc2s1
InChIInChI=1S/C20H22N6O2S2/c1-12-14(13(2)26-18(21-12)23-19(24-26)29-4)11-17(27)25(9-10-28-3)20-22-15-7-5-6-8-16(15)30-20/h5-8H,9-11H2,1-4H3
InChIKeyDSTFSJQDPUTTBO-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.29
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 55545821) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide
PubChem CID55545821
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)Cc1c(C)nc2nc(SC)nn2c1C)c1nc2ccccc2s1
InChIInChI=1S/C20H22N6O2S2/c1-12-14(13(2)26-18(21-12)23-19(24-26)29-4)11-17(27)25(9-10-28-3)20-22-15-7-5-6-8-16(15)30-20/h5-8H,9-11H2,1-4H3
InChIKeyDSTFSJQDPUTTBO-UHFFFAOYSA-N
XLogP3.29
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-tert-butylsulfanyl-N-(2-methoxyethyl)acetamide
CID 86921353
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 26979839
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 41367930
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32606754
N-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
CID 34261879
N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 18160947
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 17471787
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135934439
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 34262166
N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide
CID 55546116
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CID 16562121
N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide
CID 60554252

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide (CID 55545821) is N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide is COCCN(C(=O)Cc1c(C)nc2nc(SC)nn2c1C)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is DSTFSJQDPUTTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-12-14(13(2)26-18(21-12)23-19(24-26)29-4)11-17(27)25(9-10-28-3)20-22-15-7-5-6-8-16(15)30-20/h5-8H,9-11H2,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 442.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 55545821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).