1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one

C16H18ClN3O3 — CID 167753006

IUPAC1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCOc1ccc(C(=O)CCc2nc([C@@H]3CCCN3)no2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O3/c1-22-10-4-5-11(12(17)9-10)14(21)6-7-15-19-16(20-23-15)13-3-2-8-18-13/h4-5,9,13,18H,2-3,6-8H2,1H3/t13-/m0/s1
InChIKeyUZHHQHHOZIJFDM-ZDUSSCGKSA-N
MW335.79 g/mol
LogP2.97
Rot. Bonds6

About 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one

1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 167753006) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID167753006
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCOc1ccc(C(=O)CCc2nc([C@@H]3CCCN3)no2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O3/c1-22-10-4-5-11(12(17)9-10)14(21)6-7-15-19-16(20-23-15)13-3-2-8-18-13/h4-5,9,13,18H,2-3,6-8H2,1H3/t13-/m0/s1
InChIKeyUZHHQHHOZIJFDM-ZDUSSCGKSA-N
XLogP2.97
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-methoxyphenyl)ethyl]-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60917370
3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 103972211
5-(2-phenylethyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317905
5-(4-methoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916010
5-(2-phenoxyethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916955
5-nonyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 65427943
5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317452
1-(2-chloro-4-methoxyphenyl)-3-(methylamino)propan-1-one
CID 95447653
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513928
5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317448
3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole
CID 97345764
7-methoxy-2-pyrrolidin-2-ylquinoline-4-carboxylic acid
CID 84641748

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one (CID 167753006) is 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one is COc1ccc(C(=O)CCc2nc([C@@H]3CCCN3)no2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is UZHHQHHOZIJFDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-22-10-4-5-11(12(17)9-10)14(21)6-7-15-19-16(20-23-15)13-3-2-8-18-13/h4-5,9,13,18H,2-3,6-8H2,1H3/t13-/m0/s1.
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 335.79 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-3-[3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 167753006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).