N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide

C14H13N3O2S — CID 82767195

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

About N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 82767195) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID82767195
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(C#CCO)c(NC(=O)c2snnc2C)c1
InChIInChI=1S/C14H13N3O2S/c1-9-5-6-11(4-3-7-18)12(8-9)15-14(19)13-10(2)16-17-20-13/h5-6,8,18H,7H2,1-2H3,(H,15,19)
InChIKeyJIXRRKWMTPHWBX-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-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 82766896
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 65432952
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 63333768
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802770
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82766969
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
2,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiophene-3-carboxamide
CID 107963956
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 60805127
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-5-methylfuran-2-carboxamide
CID 82766349
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-4-methylthiadiazole-5-carboxamide
CID 60812729
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 82767055
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-propylthiadiazole-5-carboxamide
CID 65207549

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide (CID 82767195) is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide is Cc1ccc(C#CCO)c(NC(=O)c2snnc2C)c1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is JIXRRKWMTPHWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-5-6-11(4-3-7-18)12(8-9)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-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide?
N-[2-(3-hydroxyprop-1-ynyl)-5-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-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 82767195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).