N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine

C21H18F2N2O2S — CID 67011114

IUPACN-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine
SMILESFc1ccc(CNCCCOc2cccc(-c3onc4sccc34)c2)cc1F
InChIInChI=1S/C21H18F2N2O2S/c22-18-6-5-14(11-19(18)23)13-24-8-2-9-26-16-4-1-3-15(12-16)20-17-7-10-28-21(17)25-27-20/h1,3-7,10-12,24H,2,8-9,13H2
InChIKeyGXLDCXFHPVPBBR-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.39
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine

N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine (PubChem CID 67011114) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine
PubChem CID67011114
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine
SMILESFc1ccc(CNCCCOc2cccc(-c3onc4sccc34)c2)cc1F
InChIInChI=1S/C21H18F2N2O2S/c22-18-6-5-14(11-19(18)23)13-24-8-2-9-26-16-4-1-3-15(12-16)20-17-7-10-28-21(17)25-27-20/h1,3-7,10-12,24H,2,8-9,13H2
InChIKeyGXLDCXFHPVPBBR-UHFFFAOYSA-N
XLogP5.39
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine with MolForge

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Related Compounds

3-[3-[3-[(3,4-difluorophenyl)methylamino]propoxy]phenyl]-5-ethenyl-1,2-oxazole-4-thiol
CID 142050320
3-(3-methoxyphenyl)thieno[2,3-c][1,2]oxazole
CID 70149039
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
N-[(4-tert-butylphenyl)methyl]-2-(3-fluorophenoxy)ethanamine
CID 39425418
1-(3,4-difluorophenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine;hydrochloride
CID 155977994
N-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182506
(2R)-1-[3-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(thiophen-3-ylmethylamino)propan-2-ol
CID 67012144
N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride
CID 69417293
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
4-[3-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]benzamide
CID 58276753

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine (CID 67011114) is N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine is Fc1ccc(CNCCCOc2cccc(-c3onc4sccc34)c2)cc1F.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine?
The InChIKey is GXLDCXFHPVPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c22-18-6-5-14(11-19(18)23)13-24-8-2-9-26-16-4-1-3-15(12-16)20-17-7-10-28-21(17)25-27-20/h1,3-7,10-12,24H,2,8-9,13H2.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine?
N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine has a molecular weight of 400.45 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-(3-thieno[2,3-c][1,2]oxazol-3-ylphenoxy)propan-1-amine is sourced from PubChem (CID 67011114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).