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

C13H11N3O2S — CID 60802770

IUPACN-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C13H11N3O2S/c1-9-12(19-16-15-9)13(18)14-11-6-2-4-10(8-11)5-3-7-17/h2,4,6,8,17H,7H2,1H3,(H,14,18)
InChIKeyZRQNCFHQCNSEIJ-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.44
Rot. Bonds2

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

N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 60802770) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID60802770
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C13H11N3O2S/c1-9-12(19-16-15-9)13(18)14-11-6-2-4-10(8-11)5-3-7-17/h2,4,6,8,17H,7H2,1H3,(H,14,18)
InChIKeyZRQNCFHQCNSEIJ-UHFFFAOYSA-N
XLogP1.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.44
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-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60804690
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 63333768
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 65432952
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830959
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60803056
2-[3-[(4-methylthiadiazole-5-carbonyl)amino]phenyl]acetic acid
CID 65346450
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 82767195
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 60805127
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
CID 60804851
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 62915609

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide (CID 60802770) is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1cccc(C#CCO)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is ZRQNCFHQCNSEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-9-12(19-16-15-9)13(18)14-11-6-2-4-10(8-11)5-3-7-17/h2,4,6,8,17H,7H2,1H3,(H,14,18).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 273.32 g/mol, XLogP of 1.44, 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)phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 60802770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).