5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C20H30N4O — CID 52513118

IUPAC5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@H](C)N3CCN(CCC(C)C)CC3)n2)cc1
InChIInChI=1S/C20H30N4O/c1-15(2)9-10-23-11-13-24(14-12-23)17(4)20-21-19(22-25-20)18-7-5-16(3)6-8-18/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1
InChIKeyASHFIDLLZDEFAV-KRWDZBQOSA-N
MW342.49 g/mol
LogP3.77
Rot. Bonds6

About 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 52513118) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID52513118
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@H](C)N3CCN(CCC(C)C)CC3)n2)cc1
InChIInChI=1S/C20H30N4O/c1-15(2)9-10-23-11-13-24(14-12-23)17(4)20-21-19(22-25-20)18-7-5-16(3)6-8-18/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1
InChIKeyASHFIDLLZDEFAV-KRWDZBQOSA-N
XLogP3.77
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 51952933
5-[(1R)-1-[4-[2-(2-methylbenzimidazol-1-yl)ethyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 51962547
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
5-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75831255
3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-N-phenylpropanamide
CID 46406200
3-phenyl-5-[1-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55703237
5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 51939519
3,3,4,4-tetramethyl-1-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]azetidin-2-one
CID 97006129
2-amino-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 119855482
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 42952118
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 119924431
2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92857458

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 52513118) is 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@H](C)N3CCN(CCC(C)C)CC3)n2)cc1.
What is the InChIKey of 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ASHFIDLLZDEFAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N4O/c1-15(2)9-10-23-11-13-24(14-12-23)17(4)20-21-19(22-25-20)18-7-5-16(3)6-8-18/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 342.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 52513118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).