N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide

C13H12N4OS — CID 91651089

IUPACN-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN(C)c2ncns2)c1
InChIInChI=1S/C13H12N4OS/c1-3-10-5-4-6-11(7-10)16-12(18)8-17(2)13-14-9-15-19-13/h1,4-7,9H,8H2,2H3,(H,16,18)
InChIKeyVHDCQXZFNBDWGI-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.59
Rot. Bonds4

About N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide

N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide (PubChem CID 91651089) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide
PubChem CID91651089
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN(C)c2ncns2)c1
InChIInChI=1S/C13H12N4OS/c1-3-10-5-4-6-11(7-10)16-12(18)8-17(2)13-14-9-15-19-13/h1,4-7,9H,8H2,2H3,(H,16,18)
InChIKeyVHDCQXZFNBDWGI-UHFFFAOYSA-N
XLogP1.59
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
CID 110898647
2-[(6-ethyl-2-methylpyrimidin-4-yl)-methylamino]-N-(3-ethynylphenyl)acetamide
CID 133472822
N-(3-ethynylphenyl)-2-[(2-hydroxy-3-phenoxypropyl)-methylamino]acetamide
CID 110898643
2-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 78902898
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 55960610
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide
CID 55835941
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040
N-(3-ethynylphenyl)-2-[[2-(2-fluorophenyl)-2-hydroxyethyl]-methylamino]acetamide
CID 110898649
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide (CID 91651089) is N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide is C#Cc1cccc(NC(=O)CN(C)c2ncns2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide?
The InChIKey is VHDCQXZFNBDWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-3-10-5-4-6-11(7-10)16-12(18)8-17(2)13-14-9-15-19-13/h1,4-7,9H,8H2,2H3,(H,16,18).
What are the key properties of N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide?
N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide has a molecular weight of 272.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide is sourced from PubChem (CID 91651089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).