1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one

C19H23F2N5O2 — CID 67415357

IUPAC1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1nccn1C
InChIInChI=1S/C19H23F2N5O2/c1-12(2)17(27)26-19(7-4-8-22,18-23-9-10-25(18)3)28-16(24-26)14-11-13(20)5-6-15(14)21/h5-6,9-12H,4,7-8,22H2,1-3H3
InChIKeyFBHDTGXAXXECJG-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.47
Rot. Bonds6

About 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one (PubChem CID 67415357) has the molecular formula C19H23F2N5O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
PubChem CID67415357
Molecular FormulaC19H23F2N5O2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1nccn1C
InChIInChI=1S/C19H23F2N5O2/c1-12(2)17(27)26-19(7-4-8-22,18-23-9-10-25(18)3)28-16(24-26)14-11-13(20)5-6-15(14)21/h5-6,9-12H,4,7-8,22H2,1-3H3
InChIKeyFBHDTGXAXXECJG-UHFFFAOYSA-N
XLogP2.47
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67215022
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
CID 11516914
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one
CID 140598549
(2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one
CID 140598535
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(3-methylfuran-2-yl)methanone
CID 11661818
(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
CID 67417157
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine
CID 89253393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one (CID 67415357) is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1nccn1C.
What is the InChIKey of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one?
The InChIKey is FBHDTGXAXXECJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O2/c1-12(2)17(27)26-19(7-4-8-22,18-23-9-10-25(18)3)28-16(24-26)14-11-13(20)5-6-15(14)21/h5-6,9-12H,4,7-8,22H2,1-3H3.
What are the key properties of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one?
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one has a molecular weight of 391.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 67415357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).