5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide

C16H15FN2OS — CID 79691348

IUPAC5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1csc(C#CCN)c1
InChIInChI=1S/C16H15FN2OS/c1-19(10-12-4-2-5-14(17)8-12)16(20)13-9-15(21-11-13)6-3-7-18/h2,4-5,8-9,11H,7,10,18H2,1H3
InChIKeyRYKHRLHJIICEHZ-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.47
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide (PubChem CID 79691348) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide
PubChem CID79691348
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1csc(C#CCN)c1
InChIInChI=1S/C16H15FN2OS/c1-19(10-12-4-2-5-14(17)8-12)16(20)13-9-15(21-11-13)6-3-7-18/h2,4-5,8-9,11H,7,10,18H2,1H3
InChIKeyRYKHRLHJIICEHZ-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.47
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-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696873
N-[(3-fluorophenyl)methyl]-3,5-dihydroxy-N-methylbenzamide
CID 103891567
5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide
CID 79691893
5-(3-aminoprop-1-ynyl)-N,N-diethylthiophene-3-carboxamide
CID 79696521
N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide
CID 78781868
3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 78781530
N-[(3-fluorophenyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 26292158
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 28801952
4-fluoro-N-[(3-fluorophenyl)methyl]-N,2-dimethylbenzamide
CID 115745141
N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzamide
CID 43248673
ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate
CID 54986771

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide (CID 79691348) is 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide is CN(Cc1cccc(F)c1)C(=O)c1csc(C#CCN)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide?
The InChIKey is RYKHRLHJIICEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-19(10-12-4-2-5-14(17)8-12)16(20)13-9-15(21-11-13)6-3-7-18/h2,4-5,8-9,11H,7,10,18H2,1H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.47, 3 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)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 79691348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).