2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide

C15H16FNO2S — CID 80586087

IUPAC2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCS1)c1ccc(C#CCO)cc1F
InChIInChI=1S/C15H16FNO2S/c16-14-9-11(3-1-7-18)5-6-13(14)15(19)17-10-12-4-2-8-20-12/h5-6,9,12,18H,2,4,7-8,10H2,(H,17,19)
InChIKeyQGVCANWUCRTJAJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.79
Rot. Bonds3

About 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide (PubChem CID 80586087) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
PubChem CID80586087
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCS1)c1ccc(C#CCO)cc1F
InChIInChI=1S/C15H16FNO2S/c16-14-9-11(3-1-7-18)5-6-13(14)15(19)17-10-12-4-2-8-20-12/h5-6,9,12,18H,2,4,7-8,10H2,(H,17,19)
InChIKeyQGVCANWUCRTJAJ-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

2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80584238
N-(cyclobutylmethyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816128
5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586292
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide
CID 80612844
5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963
5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide
CID 80583719
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 80584078
N-benzyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60817211
2,4-dihydroxy-N-(thiolan-2-ylmethyl)benzamide
CID 103750362
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide (CID 80586087) is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide is O=C(NCC1CCCS1)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide?
The InChIKey is QGVCANWUCRTJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c16-14-9-11(3-1-7-18)5-6-13(14)15(19)17-10-12-4-2-8-20-12/h5-6,9,12,18H,2,4,7-8,10H2,(H,17,19).
What are the key properties of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide?
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)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 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide is sourced from PubChem (CID 80586087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).