1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone

C26H25N3O6S — CID 53045026

IUPAC1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C26H25N3O6S/c1-19-7-5-8-20(17-19)34-18-23(30)28-12-14-29(15-13-28)26-25(27-24(35-26)22-11-6-16-33-22)36(31,32)21-9-3-2-4-10-21/h2-11,16-17H,12-15,18H2,1H3
InChIKeyYNCNCLAKNWAUJR-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.80
Rot. Bonds7

About 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone

1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 53045026) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID53045026
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C26H25N3O6S/c1-19-7-5-8-20(17-19)34-18-23(30)28-12-14-29(15-13-28)26-25(27-24(35-26)22-11-6-16-33-22)36(31,32)21-9-3-2-4-10-21/h2-11,16-17H,12-15,18H2,1H3
InChIKeyYNCNCLAKNWAUJR-UHFFFAOYSA-N
XLogP3.80
TPSA106.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045430
1-[4-[2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]propan-1-one
CID 53044992
1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 53048957
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699
4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole
CID 18826495
1-[4-[4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 45032851
5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole
CID 18826464
2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333018
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 52772436
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
4-(benzenesulfonyl)-2-(3-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18824804

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone (CID 53045026) is 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is YNCNCLAKNWAUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-19-7-5-8-20(17-19)34-18-23(30)28-12-14-29(15-13-28)26-25(27-24(35-26)22-11-6-16-33-22)36(31,32)21-9-3-2-4-10-21/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 507.57 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzenesulfonyl)-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 53045026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).