2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide

C17H20N6O2S — CID 50850392

IUPAC2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(-c2nn3c(CC(=O)N(C)C)nnc3s2)cc1
InChIInChI=1S/C17H20N6O2S/c1-21(2)14(24)9-11-5-7-12(8-6-11)16-20-23-13(10-15(25)22(3)4)18-19-17(23)26-16/h5-8H,9-10H2,1-4H3
InChIKeyQDFPKVZWMFWYCP-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.11
Rot. Bonds5

About 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide

2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide (PubChem CID 50850392) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide
PubChem CID50850392
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(-c2nn3c(CC(=O)N(C)C)nnc3s2)cc1
InChIInChI=1S/C17H20N6O2S/c1-21(2)14(24)9-11-5-7-12(8-6-11)16-20-23-13(10-15(25)22(3)4)18-19-17(23)26-16/h5-8H,9-10H2,1-4H3
InChIKeyQDFPKVZWMFWYCP-UHFFFAOYSA-N
XLogP1.11
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide (CID 50850392) is 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1ccc(-c2nn3c(CC(=O)N(C)C)nnc3s2)cc1.
What is the InChIKey of 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide?
The InChIKey is QDFPKVZWMFWYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-21(2)14(24)9-11-5-7-12(8-6-11)16-20-23-13(10-15(25)22(3)4)18-19-17(23)26-16/h5-8H,9-10H2,1-4H3.
What are the key properties of 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide?
2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide has a molecular weight of 372.45 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(dimethylamino)-2-oxoethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 50850392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).