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

C14H13N3O2S — CID 63333768

IUPACN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2snnc2C)cc1C#CCO
InChIInChI=1S/C14H13N3O2S/c1-9-5-6-12(8-11(9)4-3-7-18)15-14(19)13-10(2)16-17-20-13/h5-6,8,18H,7H2,1-2H3,(H,15,19)
InChIKeyAKGQDEWGMVFSMD-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.75
Rot. Bonds2

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

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 63333768) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID63333768
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2snnc2C)cc1C#CCO
InChIInChI=1S/C14H13N3O2S/c1-9-5-6-12(8-11(9)4-3-7-18)15-14(19)13-10(2)16-17-20-13/h5-6,8,18H,7H2,1-2H3,(H,15,19)
InChIKeyAKGQDEWGMVFSMD-UHFFFAOYSA-N
XLogP1.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.75
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-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
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802770
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 82767195
N-(3-hydroxy-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 64792721
N-(3,4-dichlorophenyl)-4-methylthiadiazole-5-carboxamide
CID 7293435
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60803056
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1-methylpyrazole-3-carboxamide
CID 103121264
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 63334167
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802744
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylcyclopropane-1-carboxamide
CID 63333986
N-(4-amino-3-bromophenyl)-4-methylthiadiazole-5-carboxamide
CID 82862458

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide (CID 63333768) is N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide is Cc1ccc(NC(=O)c2snnc2C)cc1C#CCO.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is AKGQDEWGMVFSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-5-6-12(8-11(9)4-3-7-18)15-14(19)13-10(2)16-17-20-13/h5-6,8,18H,7H2,1-2H3,(H,15,19).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide?
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 63333768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).