N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide

C16H19FN2OS — CID 80596616

IUPACN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide
SMILESNCC#Cc1ccc(F)c(CNC(=O)C2CCCCS2)c1
InChIInChI=1S/C16H19FN2OS/c17-14-7-6-12(4-3-8-18)10-13(14)11-19-16(20)15-5-1-2-9-21-15/h6-7,10,15H,1-2,5,8-9,11,18H2,(H,19,20)
InChIKeyWKQCDCXUVUERCQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.04
Rot. Bonds3

About N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide

N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide (PubChem CID 80596616) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide
PubChem CID80596616
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide
SMILESNCC#Cc1ccc(F)c(CNC(=O)C2CCCCS2)c1
InChIInChI=1S/C16H19FN2OS/c17-14-7-6-12(4-3-8-18)10-13(14)11-19-16(20)15-5-1-2-9-21-15/h6-7,10,15H,1-2,5,8-9,11,18H2,(H,19,20)
InChIKeyWKQCDCXUVUERCQ-UHFFFAOYSA-N
XLogP2.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.04
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

N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]cyclopropanecarboxamide
CID 54966575
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
CID 80594944
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826624
N-[(4-cyanophenyl)methyl]thiane-2-carboxamide
CID 80593548
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121304
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide
CID 54966478
[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylurea
CID 54967183
2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
CID 82920407
2-cyclobutyl-N-[[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]acetamide
CID 103165231
4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
CID 62698555
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide
CID 82766126

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide (CID 80596616) is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide is NCC#Cc1ccc(F)c(CNC(=O)C2CCCCS2)c1.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide?
The InChIKey is WKQCDCXUVUERCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c17-14-7-6-12(4-3-8-18)10-13(14)11-19-16(20)15-5-1-2-9-21-15/h6-7,10,15H,1-2,5,8-9,11,18H2,(H,19,20).
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide?
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]thiane-2-carboxamide is sourced from PubChem (CID 80596616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).