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

C15H19FN2OS — CID 115986909

IUPAC5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
SMILESCSCC(C)N(C)C(=O)c1cc(C#CCN)ccc1F
InChIInChI=1S/C15H19FN2OS/c1-11(10-20-3)18(2)15(19)13-9-12(5-4-8-17)6-7-14(13)16/h6-7,9,11H,8,10,17H2,1-3H3
InChIKeyXTIORWRQVUVZFW-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.96
Rot. Bonds4

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

5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide (PubChem CID 115986909) has the molecular formula C15H19FN2OS and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
PubChem CID115986909
Molecular FormulaC15H19FN2OS
Molecular Weight294.40 g/mol
Exact Mass294.12
IUPAC Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
SMILESCSCC(C)N(C)C(=O)c1cc(C#CCN)ccc1F
InChIInChI=1S/C15H19FN2OS/c1-11(10-20-3)18(2)15(19)13-9-12(5-4-8-17)6-7-14(13)16/h6-7,9,11H,8,10,17H2,1-3H3
InChIKeyXTIORWRQVUVZFW-UHFFFAOYSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.96
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-butan-2-yl-2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54921765
5-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79376979
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 61466175
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
CID 60821854
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986882
4-fluoro-2-hydroxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 113346483
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide
CID 54921810
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81044725
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
CID 60822103
5-(3-aminoprop-1-ynyl)-N,2-dimethyl-N-(2-methylbutyl)benzamide
CID 65311356

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide (CID 115986909) is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide is CSCC(C)N(C)C(=O)c1cc(C#CCN)ccc1F.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide?
The InChIKey is XTIORWRQVUVZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-11(10-20-3)18(2)15(19)13-9-12(5-4-8-17)6-7-14(13)16/h6-7,9,11H,8,10,17H2,1-3H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide?
5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide has a molecular weight of 294.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide is sourced from PubChem (CID 115986909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).