2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide

C16H19FN2OS — CID 80744611

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2ccc(F)cc2C#CCN)CCCS1
InChIInChI=1S/C16H19FN2OS/c1-16(7-3-9-21-16)11-19-15(20)14-6-5-13(17)10-12(14)4-2-8-18/h5-6,10H,3,7-9,11,18H2,1H3,(H,19,20)
InChIKeyDTPHDLLDTRYDBJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.15
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide

2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide (PubChem CID 80744611) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide
PubChem CID80744611
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2ccc(F)cc2C#CCN)CCCS1
InChIInChI=1S/C16H19FN2OS/c1-16(7-3-9-21-16)11-19-15(20)14-6-5-13(17)10-12(14)4-2-8-18/h5-6,10H,3,7-9,11,18H2,1H3,(H,19,20)
InChIKeyDTPHDLLDTRYDBJ-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113355644
methyl 2-[[2-(3-aminoprop-1-ynyl)-4-fluorobenzoyl]amino]acetate
CID 60820642
2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
2,4-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 103759085
3-(4-hydroxybut-1-ynyl)-N-[(2-methylthiolan-2-yl)methyl]pyridine-4-carboxamide
CID 80743415
3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 80742683
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzamide
CID 60822238
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
4-chloro-2-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80544557
6-methyl-N-[(2-methylthiolan-2-yl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103757770
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide (CID 80744611) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide is CC1(CNC(=O)c2ccc(F)cc2C#CCN)CCCS1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide?
The InChIKey is DTPHDLLDTRYDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-16(7-3-9-21-16)11-19-15(20)14-6-5-13(17)10-12(14)4-2-8-18/h5-6,10H,3,7-9,11,18H2,1H3,(H,19,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide has a molecular weight of 306.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 80744611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).