5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole

C20H29N3O3S — CID 86936902

IUPAC5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole
SMILESCCCCCS(=O)(=O)N1CCN(Cc2nc(-c3ccccc3)oc2C)CC1
InChIInChI=1S/C20H29N3O3S/c1-3-4-8-15-27(24,25)23-13-11-22(12-14-23)16-19-17(2)26-20(21-19)18-9-6-5-7-10-18/h5-7,9-10H,3-4,8,11-16H2,1-2H3
InChIKeyKLMGFJZHJCXHAG-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.29
Rot. Bonds8

About 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole

5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole (PubChem CID 86936902) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole
PubChem CID86936902
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole
SMILESCCCCCS(=O)(=O)N1CCN(Cc2nc(-c3ccccc3)oc2C)CC1
InChIInChI=1S/C20H29N3O3S/c1-3-4-8-15-27(24,25)23-13-11-22(12-14-23)16-19-17(2)26-20(21-19)18-9-6-5-7-10-18/h5-7,9-10H,3-4,8,11-16H2,1-2H3
InChIKeyKLMGFJZHJCXHAG-UHFFFAOYSA-N
XLogP3.29
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 52675581
4-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
CID 22577768
2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
N-[4-methyl-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 53053550
N-butan-2-yl-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 134045473
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481
2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084974
N-methyl-4-[5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
CID 22577767
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874
furan-2-yl-[4-[[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 25382829
4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53084876
2-(4-methoxyphenyl)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 50762160

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole (CID 86936902) is 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole is CCCCCS(=O)(=O)N1CCN(Cc2nc(-c3ccccc3)oc2C)CC1.
What is the InChIKey of 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole?
The InChIKey is KLMGFJZHJCXHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-3-4-8-15-27(24,25)23-13-11-22(12-14-23)16-19-17(2)26-20(21-19)18-9-6-5-7-10-18/h5-7,9-10H,3-4,8,11-16H2,1-2H3.
What are the key properties of 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole?
5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole has a molecular weight of 391.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-pentylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 86936902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).