[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

C26H30ClN5O2 — CID 50827918

IUPAC[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)CC1
InChIInChI=1S/C26H30ClN5O2/c1-19-6-9-21(27)18-23(19)31-14-16-32(17-15-31)26(33)25-28-24(29-34-25)20-7-10-22(11-8-20)30-12-4-2-3-5-13-30/h6-11,18H,2-5,12-17H2,1H3
InChIKeyWOUJWXXSHCDBEU-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.04
Rot. Bonds4

About [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 50827918) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID50827918
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)CC1
InChIInChI=1S/C26H30ClN5O2/c1-19-6-9-21(27)18-23(19)31-14-16-32(17-15-31)26(33)25-28-24(29-34-25)20-7-10-22(11-8-20)30-12-4-2-3-5-13-30/h6-11,18H,2-5,12-17H2,1H3
InChIKeyWOUJWXXSHCDBEU-UHFFFAOYSA-N
XLogP5.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-methylphenyl)-[4-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]methanone
CID 50827747
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 42536958
(3-methoxyphenyl)-[4-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]methanone
CID 50827770
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 20881463
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
CID 50848904
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(4-chlorophenyl)methyl]-2-methylbenzenesulfonamide
CID 53205141
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 43056964
[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53175202
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828031

Frequently Asked Questions

What is the IUPAC name of [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 50827918) is [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)CC1.
What is the InChIKey of [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is WOUJWXXSHCDBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-19-6-9-21(27)18-23(19)31-14-16-32(17-15-31)26(33)25-28-24(29-34-25)20-7-10-22(11-8-20)30-12-4-2-3-5-13-30/h6-11,18H,2-5,12-17H2,1H3.
What are the key properties of [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 480.01 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(azepan-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50827918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).