N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide

C13H12N4OS — CID 65214935

IUPACN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide
SMILESCc1cc(NC(=O)c2cnns2)ccc1C#CCN
InChIInChI=1S/C13H12N4OS/c1-9-7-11(5-4-10(9)3-2-6-14)16-13(18)12-8-15-17-19-12/h4-5,7-8H,6,14H2,1H3,(H,16,18)
InChIKeyYEFHBEPFPUJRNC-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.41
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide

N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide (PubChem CID 65214935) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide
PubChem CID65214935
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide
SMILESCc1cc(NC(=O)c2cnns2)ccc1C#CCN
InChIInChI=1S/C13H12N4OS/c1-9-7-11(5-4-10(9)3-2-6-14)16-13(18)12-8-15-17-19-12/h4-5,7-8H,6,14H2,1H3,(H,16,18)
InChIKeyYEFHBEPFPUJRNC-UHFFFAOYSA-N
XLogP1.41
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide
CID 65215727
N-(4-methyl-3-sulfamoylphenyl)thiadiazole-5-carboxamide
CID 47332366
2-methyl-4-(thiadiazole-5-carbonylamino)benzenesulfonyl chloride
CID 65216260
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 82766896
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922475
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide
CID 60804474
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide
CID 60804470
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 65436071
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methoxythiophene-2-carboxamide
CID 81121633
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 60805127
5-(3-aminoprop-1-ynyl)-N-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxamide
CID 79976889
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-4-methylthiophene-3-carboxamide
CID 79807484

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide (CID 65214935) is N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide is Cc1cc(NC(=O)c2cnns2)ccc1C#CCN.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide?
The InChIKey is YEFHBEPFPUJRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-9-7-11(5-4-10(9)3-2-6-14)16-13(18)12-8-15-17-19-12/h4-5,7-8H,6,14H2,1H3,(H,16,18).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65214935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).