3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide

C15H16FNO2S — CID 103064415

IUPAC3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C15H16FNO2S/c16-14-9-12(5-4-11(14)3-1-2-7-18)15(19)17-13-6-8-20-10-13/h4-5,9,13,18H,2,6-8,10H2,(H,17,19)
InChIKeyXALDVBWEXOTCKC-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.79
Rot. Bonds3

About 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide (PubChem CID 103064415) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide
PubChem CID103064415
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C15H16FNO2S/c16-14-9-12(5-4-11(14)3-1-2-7-18)15(19)17-13-6-8-20-10-13/h4-5,9,13,18H,2,6-8,10H2,(H,17,19)
InChIKeyXALDVBWEXOTCKC-UHFFFAOYSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(oxolan-3-yl)benzamide
CID 80712752
5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide
CID 103064444
N-cyclobutyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62414632
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzamide
CID 114550641
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
CID 103064470
3-fluoro-N-(thiolan-3-yl)benzamide
CID 126773687
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197528
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1,2-oxazol-3-yl)benzamide
CID 62904657
3-(3-hydroxyprop-1-ynyl)-N-(thiolan-3-yl)pyridine-2-carboxamide
CID 107523343
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide
CID 107297902
4-(bromomethyl)-N-(thiolan-3-yl)benzamide
CID 103062722

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide?
The IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide (CID 103064415) is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide is O=C(NC1CCSC1)c1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide?
The InChIKey is XALDVBWEXOTCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c16-14-9-12(5-4-11(14)3-1-2-7-18)15(19)17-13-6-8-20-10-13/h4-5,9,13,18H,2,6-8,10H2,(H,17,19).
What are the key properties of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide?
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide has a molecular weight of 293.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 103064415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).