N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

C20H25FN4O3S — CID 45169280

IUPACN-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCC(c1ccon1)N(C)Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F
InChIInChI=1S/C20H25FN4O3S/c1-14(2)29(26,27)20-22-11-17(13-24(4)15(3)19-9-10-28-23-19)25(20)12-16-7-5-6-8-18(16)21/h5-11,14-15H,12-13H2,1-4H3
InChIKeyPALOLLLYDZRVML-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.43
Rot. Bonds8

About N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine

N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (PubChem CID 45169280) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
PubChem CID45169280
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC NameN-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
SMILESCC(c1ccon1)N(C)Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F
InChIInChI=1S/C20H25FN4O3S/c1-14(2)29(26,27)20-22-11-17(13-24(4)15(3)19-9-10-28-23-19)25(20)12-16-7-5-6-8-18(16)21/h5-11,14-15H,12-13H2,1-4H3
InChIKeyPALOLLLYDZRVML-UHFFFAOYSA-N
XLogP3.43
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The IUPAC name of N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine (CID 45169280) is N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine.
What is the SMILES notation for N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The canonical SMILES for N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is CC(c1ccon1)N(C)Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F.
What is the InChIKey of N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
The InChIKey is PALOLLLYDZRVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-14(2)29(26,27)20-22-11-17(13-24(4)15(3)19-9-10-28-23-19)25(20)12-16-7-5-6-8-18(16)21/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine?
N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine has a molecular weight of 420.51 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine is sourced from PubChem (CID 45169280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).