5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide

C15H18FNO2S — CID 115986882

IUPAC5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
SMILESCSCC(C)N(C)C(=O)c1cc(F)ccc1C#CCO
InChIInChI=1S/C15H18FNO2S/c1-11(10-20-3)17(2)15(19)14-9-13(16)7-6-12(14)5-4-8-18/h6-7,9,11,18H,8,10H2,1-3H3
InChIKeyHNAPWVJBLMIKOO-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.99
Rot. Bonds4

About 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide

5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide (PubChem CID 115986882) has the molecular formula C15H18FNO2S and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
PubChem CID115986882
Molecular FormulaC15H18FNO2S
Molecular Weight295.38 g/mol
Exact Mass295.10
IUPAC Name5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
SMILESCSCC(C)N(C)C(=O)c1cc(F)ccc1C#CCO
InChIInChI=1S/C15H18FNO2S/c1-11(10-20-3)17(2)15(19)14-9-13(16)7-6-12(14)5-4-8-18/h6-7,9,11,18H,8,10H2,1-3H3
InChIKeyHNAPWVJBLMIKOO-UHFFFAOYSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide
CID 79482908
4-fluoro-2-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 113346483
N-[2-(dimethylamino)ethyl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 63699841
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
CID 81111949
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
CID 81111565
5-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 61425692
N-[1-(dimethylamino)propan-2-yl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 82950139
N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 61466173
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106917649
N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
CID 61447353
5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986909
5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide
CID 97226413

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide?
The IUPAC name of 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide (CID 115986882) is 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide?
The canonical SMILES for 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide is CSCC(C)N(C)C(=O)c1cc(F)ccc1C#CCO.
What is the InChIKey of 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide?
The InChIKey is HNAPWVJBLMIKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2S/c1-11(10-20-3)17(2)15(19)14-9-13(16)7-6-12(14)5-4-8-18/h6-7,9,11,18H,8,10H2,1-3H3.
What are the key properties of 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide?
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide has a molecular weight of 295.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide is sourced from PubChem (CID 115986882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).