(3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one

C16H18ClFN4O2 — CID 29089016

IUPAC(3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one
SMILESCCN1CCNC(=O)[C@@H]1Cc1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C16H18ClFN4O2/c1-2-22-7-6-19-16(23)13(22)9-15-20-14(21-24-15)8-10-11(17)4-3-5-12(10)18/h3-5,13H,2,6-9H2,1H3,(H,19,23)/t13-/m0/s1
InChIKeyAEPOLQQTCZYOBF-ZDUSSCGKSA-N
MW352.80 g/mol
LogP1.82
Rot. Bonds5

About (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one

(3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one (PubChem CID 29089016) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one
PubChem CID29089016
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name(3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one
SMILESCCN1CCNC(=O)[C@@H]1Cc1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C16H18ClFN4O2/c1-2-22-7-6-19-16(23)13(22)9-15-20-14(21-24-15)8-10-11(17)4-3-5-12(10)18/h3-5,13H,2,6-9H2,1H3,(H,19,23)/t13-/m0/s1
InChIKeyAEPOLQQTCZYOBF-ZDUSSCGKSA-N
XLogP1.82
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
CID 95725923
N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide
CID 135103186
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63758295
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63350532
N-[[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342950
5-[(2-chloro-6-fluorophenyl)methyl]-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221648
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 56902461
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798327
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900536
3-[(2-chloro-6-fluorophenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63024370
3-[(2-chloro-6-fluorophenyl)methyl]-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,4-oxadiazole
CID 56854202

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one?
The IUPAC name of (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one (CID 29089016) is (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one.
What is the SMILES notation for (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one?
The canonical SMILES for (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one is CCN1CCNC(=O)[C@@H]1Cc1nc(Cc2c(F)cccc2Cl)no1.
What is the InChIKey of (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one?
The InChIKey is AEPOLQQTCZYOBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-2-22-7-6-19-16(23)13(22)9-15-20-14(21-24-15)8-10-11(17)4-3-5-12(10)18/h3-5,13H,2,6-9H2,1H3,(H,19,23)/t13-/m0/s1.
What are the key properties of (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one?
(3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one has a molecular weight of 352.80 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethylpiperazin-2-one is sourced from PubChem (CID 29089016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).