(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one

C21H24ClN3O3 — CID 67417157

IUPAC(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
SMILESCO[C@@H](C)C(=O)N1N=C(c2ccccc2Cl)OC1(CCCN)c1ccccc1
InChIInChI=1S/C21H24ClN3O3/c1-15(27-2)20(26)25-21(13-8-14-23,16-9-4-3-5-10-16)28-19(24-25)17-11-6-7-12-18(17)22/h3-7,9-12,15H,8,13-14,23H2,1-2H3/t15-,21?/m0/s1
InChIKeyBECYNGBAUTZEOF-ZDGMYTEDSA-N
MW401.89 g/mol
LogP3.49
Rot. Bonds7

About (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one

(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one (PubChem CID 67417157) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
PubChem CID67417157
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
SMILESCO[C@@H](C)C(=O)N1N=C(c2ccccc2Cl)OC1(CCCN)c1ccccc1
InChIInChI=1S/C21H24ClN3O3/c1-15(27-2)20(26)25-21(13-8-14-23,16-9-4-3-5-10-16)28-19(24-25)17-11-6-7-12-18(17)22/h3-7,9-12,15H,8,13-14,23H2,1-2H3/t15-,21?/m0/s1
InChIKeyBECYNGBAUTZEOF-ZDGMYTEDSA-N
XLogP3.49
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
CID 67416842
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(3-methylfuran-2-yl)methanone
CID 11661818
1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
CID 67417387
(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
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
1-[(2S)-2-ethyl-5-(4-fluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone
CID 95063961
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 86639130
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
N-[5-amino-1-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentyl]acetamide
CID 142574774

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one?
The IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one (CID 67417157) is (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one.
What is the SMILES notation for (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one?
The canonical SMILES for (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one is CO[C@@H](C)C(=O)N1N=C(c2ccccc2Cl)OC1(CCCN)c1ccccc1.
What is the InChIKey of (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one?
The InChIKey is BECYNGBAUTZEOF-ZDGMYTEDSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-15(27-2)20(26)25-21(13-8-14-23,16-9-4-3-5-10-16)28-19(24-25)17-11-6-7-12-18(17)22/h3-7,9-12,15H,8,13-14,23H2,1-2H3/t15-,21?/m0/s1.
What are the key properties of (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one?
(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one has a molecular weight of 401.89 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 67417157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).