2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide

C16H18FNO2S — CID 107297902

IUPAC2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1cc(C#CCCO)ccc1F
InChIInChI=1S/C16H18FNO2S/c17-15-5-4-12(3-1-2-7-19)9-14(15)16(20)18-10-13-6-8-21-11-13/h4-5,9,13,19H,2,6-8,10-11H2,(H,18,20)
InChIKeyLMDOKIQZKHQPTO-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.04
Rot. Bonds4

About 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide

2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107297902) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107297902
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1cc(C#CCCO)ccc1F
InChIInChI=1S/C16H18FNO2S/c17-15-5-4-12(3-1-2-7-19)9-14(15)16(20)18-10-13-6-8-21-11-13/h4-5,9,13,19H,2,6-8,10-11H2,(H,18,20)
InChIKeyLMDOKIQZKHQPTO-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
CID 107298606
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80584238
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzamide
CID 60820882
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide
CID 60815505
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(thiolan-3-ylmethyl)benzamide
CID 107297862
N-(cyclobutylmethyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816128
5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107303210
2,3-difluoro-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107295633
(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 79179163
5-chloro-2-(ethylamino)-N-(thiolan-3-ylmethyl)benzamide
CID 107298119
3-(4-hydroxybut-1-ynyl)-N-(thian-4-ylmethyl)pyridine-2-carboxamide
CID 107523183
2-cyclobutyl-N-[[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]acetamide
CID 103165231

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide (CID 107297902) is 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide is O=C(NCC1CCSC1)c1cc(C#CCCO)ccc1F.
What is the InChIKey of 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is LMDOKIQZKHQPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-15-5-4-12(3-1-2-7-19)9-14(15)16(20)18-10-13-6-8-21-11-13/h4-5,9,13,19H,2,6-8,10-11H2,(H,18,20).
What are the key properties of 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide?
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 307.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107297902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).