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

C22H29N5O3S — CID 55395340

IUPACN-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCCOc1ccc(C(C)NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1OCC
InChIInChI=1S/C22H29N5O3S/c1-7-29-18-10-9-16(11-19(18)30-8-2)13(3)23-20(28)12-17-14(4)24-21-25-22(31-6)26-27(21)15(17)5/h9-11,13H,7-8,12H2,1-6H3,(H,23,28)
InChIKeyRGXISLIWGCJBGJ-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.68
Rot. Bonds9

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

N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 55395340) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
PubChem CID55395340
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCCOc1ccc(C(C)NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1OCC
InChIInChI=1S/C22H29N5O3S/c1-7-29-18-10-9-16(11-19(18)30-8-2)13(3)23-20(28)12-17-14(4)24-21-25-22(31-6)26-27(21)15(17)5/h9-11,13H,7-8,12H2,1-6H3,(H,23,28)
InChIKeyRGXISLIWGCJBGJ-UHFFFAOYSA-N
XLogP3.68
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51295859
N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 43067902
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 46432757
N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 26784318
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 17414679
N-[(2,5-dimethoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 33103867
N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 24634656
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 17483850
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 55812385
1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 18292120
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 55395340) is N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is CCOc1ccc(C(C)NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The InChIKey is RGXISLIWGCJBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-7-29-18-10-9-16(11-19(18)30-8-2)13(3)23-20(28)12-17-14(4)24-21-25-22(31-6)26-27(21)15(17)5/h9-11,13H,7-8,12H2,1-6H3,(H,23,28).
What are the key properties of N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 443.57 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 55395340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).