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

C13H10FN3O2S — CID 65432952

IUPACN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C13H10FN3O2S/c1-8-12(20-17-16-8)13(19)15-10-5-4-9(3-2-6-18)11(14)7-10/h4-5,7,18H,6H2,1H3,(H,15,19)
InChIKeyBOJZOMLTYYJXGF-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.58
Rot. Bonds2

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

N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 65432952) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID65432952
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC NameN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C13H10FN3O2S/c1-8-12(20-17-16-8)13(19)15-10-5-4-9(3-2-6-18)11(14)7-10/h4-5,7,18H,6H2,1H3,(H,15,19)
InChIKeyBOJZOMLTYYJXGF-UHFFFAOYSA-N
XLogP1.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide (CID 65432952) is N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(C#CCO)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is BOJZOMLTYYJXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c1-8-12(20-17-16-8)13(19)15-10-5-4-9(3-2-6-18)11(14)7-10/h4-5,7,18H,6H2,1H3,(H,15,19).
What are the key properties of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide?
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 65432952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).