(2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one

C18H23ClN4O2S — CID 119314828

IUPAC(2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C18H23ClN4O2S/c1-26-10-8-15(20)18(24)23-9-2-3-13(11-23)17-21-16(22-25-17)12-4-6-14(19)7-5-12/h4-7,13,15H,2-3,8-11,20H2,1H3/t13?,15-/m0/s1
InChIKeyVEOSABBQGRKBBZ-WUJWULDRSA-N
MW394.93 g/mol
LogP3.18
Rot. Bonds6

About (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 119314828) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID119314828
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name(2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C18H23ClN4O2S/c1-26-10-8-15(20)18(24)23-9-2-3-13(11-23)17-21-16(22-25-17)12-4-6-14(19)7-5-12/h4-7,13,15H,2-3,8-11,20H2,1H3/t13?,15-/m0/s1
InChIKeyVEOSABBQGRKBBZ-WUJWULDRSA-N
XLogP3.18
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 119314838
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 119314824
2-amino-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 119313764
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 812533
4-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 120562038
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724
1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 119768486
1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one
CID 3648910
6-amino-1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7440074
(2S)-2-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propanamide
CID 95154548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 119314828) is (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is VEOSABBQGRKBBZ-WUJWULDRSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-26-10-8-15(20)18(24)23-9-2-3-13(11-23)17-21-16(22-25-17)12-4-6-14(19)7-5-12/h4-7,13,15H,2-3,8-11,20H2,1H3/t13?,15-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 394.93 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119314828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).