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

C16H18FNO2S — CID 80584238

IUPAC2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCS1)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C16H18FNO2S/c17-15-10-12(4-1-2-8-19)6-7-14(15)16(20)18-11-13-5-3-9-21-13/h6-7,10,13,19H,2-3,5,8-9,11H2,(H,18,20)
InChIKeyOASHYNMTQZSNIH-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.18
Rot. Bonds4

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

2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide (PubChem CID 80584238) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
PubChem CID80584238
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCS1)c1ccc(C#CCCO)cc1F
InChIInChI=1S/C16H18FNO2S/c17-15-10-12(4-1-2-8-19)6-7-14(15)16(20)18-11-13-5-3-9-21-13/h6-7,10,13,19H,2-3,5,8-9,11H2,(H,18,20)
InChIKeyOASHYNMTQZSNIH-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80586087
N-(cyclobutylmethyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816128
5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
CID 80586290
5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586292
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide
CID 107297902
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110
N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60821595
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 60821325
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
5-amino-2,4-difluoro-N-(thiolan-2-ylmethyl)benzamide
CID 80583719
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764886
5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide (CID 80584238) is 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide is O=C(NCC1CCCS1)c1ccc(C#CCCO)cc1F.
What is the InChIKey of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide?
The InChIKey is OASHYNMTQZSNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-15-10-12(4-1-2-8-19)6-7-14(15)16(20)18-11-13-5-3-9-21-13/h6-7,10,13,19H,2-3,5,8-9,11H2,(H,18,20).
What are the key properties of 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide?
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide has a molecular weight of 307.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide is sourced from PubChem (CID 80584238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).