1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide

C21H25FN2O3S — CID 75459793

IUPAC1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(Cc2cc(F)cc3c2OC(c2ccsc2)OC3)CC1
InChIInChI=1S/C21H25FN2O3S/c1-23(2)20(25)14-3-6-24(7-4-14)11-16-9-18(22)10-17-12-26-21(27-19(16)17)15-5-8-28-13-15/h5,8-10,13-14,21H,3-4,6-7,11-12H2,1-2H3
InChIKeyYGEIHRISGFAODU-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.80
Rot. Bonds4

About 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide

1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 75459793) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID75459793
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(Cc2cc(F)cc3c2OC(c2ccsc2)OC3)CC1
InChIInChI=1S/C21H25FN2O3S/c1-23(2)20(25)14-3-6-24(7-4-14)11-16-9-18(22)10-17-12-26-21(27-19(16)17)15-5-8-28-13-15/h5,8-10,13-14,21H,3-4,6-7,11-12H2,1-2H3
InChIKeyYGEIHRISGFAODU-UHFFFAOYSA-N
XLogP3.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide (CID 75459793) is 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(Cc2cc(F)cc3c2OC(c2ccsc2)OC3)CC1.
What is the InChIKey of 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is YGEIHRISGFAODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-23(2)20(25)14-3-6-24(7-4-14)11-16-9-18(22)10-17-12-26-21(27-19(16)17)15-5-8-28-13-15/h5,8-10,13-14,21H,3-4,6-7,11-12H2,1-2H3.
What are the key properties of 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 75459793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).