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

C14H14N4OS — CID 107578523

IUPACN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)c2snnc2C)c1
InChIInChI=1S/C14H14N4OS/c1-9-6-11(4-3-5-15)8-12(7-9)16-14(19)13-10(2)17-18-20-13/h6-8H,5,15H2,1-2H3,(H,16,19)
InChIKeyMYQCNBFEFOALOJ-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.72
Rot. Bonds2

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

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 107578523) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID107578523
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1cc(C#CCN)cc(NC(=O)c2snnc2C)c1
InChIInChI=1S/C14H14N4OS/c1-9-6-11(4-3-5-15)8-12(7-9)16-14(19)13-10(2)17-18-20-13/h6-8H,5,15H2,1-2H3,(H,16,19)
InChIKeyMYQCNBFEFOALOJ-UHFFFAOYSA-N
XLogP1.72
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.72
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-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60803056
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 107578779
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-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 107578669
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 107578473
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
CID 60812729
4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 136535933
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 107578597
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 107577931
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 107578286

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide (CID 107578523) is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide is Cc1cc(C#CCN)cc(NC(=O)c2snnc2C)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is MYQCNBFEFOALOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-6-11(4-3-5-15)8-12(7-9)16-14(19)13-10(2)17-18-20-13/h6-8H,5,15H2,1-2H3,(H,16,19).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 286.36 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 107578523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).