1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone

C27H31N5O4 — CID 50827749

IUPAC1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCC1CCN(c2ccc(-c3noc(C(=O)N4CCN(C(=O)COc5ccccc5)CC4)n3)cc2)CC1
InChIInChI=1S/C27H31N5O4/c1-20-11-13-30(14-12-20)22-9-7-21(8-10-22)25-28-26(36-29-25)27(34)32-17-15-31(16-18-32)24(33)19-35-23-5-3-2-4-6-23/h2-10,20H,11-19H2,1H3
InChIKeyJGVNHTMFKNLQHK-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.34
Rot. Bonds6

About 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 50827749) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID50827749
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCC1CCN(c2ccc(-c3noc(C(=O)N4CCN(C(=O)COc5ccccc5)CC4)n3)cc2)CC1
InChIInChI=1S/C27H31N5O4/c1-20-11-13-30(14-12-20)22-9-7-21(8-10-22)25-28-26(36-29-25)27(34)32-17-15-31(16-18-32)24(33)19-35-23-5-3-2-4-6-23/h2-10,20H,11-19H2,1H3
InChIKeyJGVNHTMFKNLQHK-UHFFFAOYSA-N
XLogP3.34
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113079057
(4-fluorophenyl)-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]methanone
CID 50827967
[3-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53175259
2-(4-chlorophenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 52998844
N-[(4-ethoxyphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827871
(3-methoxyphenyl)-[4-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]methanone
CID 50827770
N-cyclopentyl-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827804
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46390874
N-[(2-ethoxyphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827806
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 5042134
1-morpholin-4-yl-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 46266743
N-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50828059

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone (CID 50827749) is 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone is CC1CCN(c2ccc(-c3noc(C(=O)N4CCN(C(=O)COc5ccccc5)CC4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is JGVNHTMFKNLQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-20-11-13-30(14-12-20)22-9-7-21(8-10-22)25-28-26(36-29-25)27(34)32-17-15-31(16-18-32)24(33)19-35-23-5-3-2-4-6-23/h2-10,20H,11-19H2,1H3.
What are the key properties of 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 489.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 50827749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).