N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide

C13H12N4OS — CID 60803056

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(C#CCN)cc1
InChIInChI=1S/C13H12N4OS/c1-9-12(19-17-16-9)13(18)15-11-6-4-10(5-7-11)3-2-8-14/h4-7H,8,14H2,1H3,(H,15,18)
InChIKeyMFDGKKUGNBQQAK-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.41
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 60803056) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID60803056
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(C#CCN)cc1
InChIInChI=1S/C13H12N4OS/c1-9-12(19-17-16-9)13(18)15-11-6-4-10(5-7-11)3-2-8-14/h4-7H,8,14H2,1H3,(H,15,18)
InChIKeyMFDGKKUGNBQQAK-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-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802744
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-4-methylthiadiazole-5-carboxamide
CID 81288310
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802770
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
CID 60812729
N-[4-(3-aminoprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62828528
4-ethyl-N-[4-(4-hydroxybut-1-ynyl)phenyl]thiadiazole-5-carboxamide
CID 65207857
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 63333768
N-[4-(aminomethyl)-3-chlorophenyl]-4-methylthiadiazole-5-carboxamide
CID 174391939
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 65432952
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 60805127

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide (CID 60803056) is N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(C#CCN)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is MFDGKKUGNBQQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-9-12(19-17-16-9)13(18)15-11-6-4-10(5-7-11)3-2-8-14/h4-7H,8,14H2,1H3,(H,15,18).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-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)phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 60803056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).