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

C19H16N6O2S — CID 55835941

IUPACN-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)Nc2nnc(-c3ccccn3)s2)c1
InChIInChI=1S/C19H16N6O2S/c1-3-13-7-6-8-14(11-13)21-16(26)12-25(2)19(27)22-18-24-23-17(28-18)15-9-4-5-10-20-15/h1,4-11H,12H2,2H3,(H,21,26)(H,22,24,27)
InChIKeyYQAXQIYRBRCHIF-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.68
Rot. Bonds5

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

N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide (PubChem CID 55835941) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide
PubChem CID55835941
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC NameN-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)Nc2nnc(-c3ccccn3)s2)c1
InChIInChI=1S/C19H16N6O2S/c1-3-13-7-6-8-14(11-13)21-16(26)12-25(2)19(27)22-18-24-23-17(28-18)15-9-4-5-10-20-15/h1,4-11H,12H2,2H3,(H,21,26)(H,22,24,27)
InChIKeyYQAXQIYRBRCHIF-UHFFFAOYSA-N
XLogP2.68
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 47251913
1-methyl-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1-(thiophen-3-ylmethyl)urea
CID 47050439
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 55960610
N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide
CID 91651089
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040
2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 55958968
2-(3-acetylphenoxy)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 55807297
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2H-triazolo[4,5-b]pyridine-6-carboxamide
CID 75440945
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
CID 55993864
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
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide (CID 55835941) is N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide is C#Cc1cccc(NC(=O)CN(C)C(=O)Nc2nnc(-c3ccccn3)s2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide?
The InChIKey is YQAXQIYRBRCHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-3-13-7-6-8-14(11-13)21-16(26)12-25(2)19(27)22-18-24-23-17(28-18)15-9-4-5-10-20-15/h1,4-11H,12H2,2H3,(H,21,26)(H,22,24,27).
What are the key properties of N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide?
N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide has a molecular weight of 392.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide is sourced from PubChem (CID 55835941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).