1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one

C26H30FN3O4S — CID 55486650

IUPAC1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)cc1
InChIInChI=1S/C26H30FN3O4S/c1-3-19(2)20-6-10-23(11-7-20)35(32,33)30-16-14-29(15-17-30)26(31)13-12-25-28-18-24(34-25)21-4-8-22(27)9-5-21/h4-11,18-19H,3,12-17H2,1-2H3
InChIKeyOZMNKQLGPMLFIH-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.46
Rot. Bonds8

About 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one

1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 55486650) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID55486650
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)cc1
InChIInChI=1S/C26H30FN3O4S/c1-3-19(2)20-6-10-23(11-7-20)35(32,33)30-16-14-29(15-17-30)26(31)13-12-25-28-18-24(34-25)21-4-8-22(27)9-5-21/h4-11,18-19H,3,12-17H2,1-2H3
InChIKeyOZMNKQLGPMLFIH-UHFFFAOYSA-N
XLogP4.46
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 26082227
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 32648784
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 26064309
N-(4-butan-2-ylphenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16592021
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41331628
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 16596845
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 24608161
4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16623138
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 112794619
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9428258

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one (CID 55486650) is 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)cc1.
What is the InChIKey of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is OZMNKQLGPMLFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-3-19(2)20-6-10-23(11-7-20)35(32,33)30-16-14-29(15-17-30)26(31)13-12-25-28-18-24(34-25)21-4-8-22(27)9-5-21/h4-11,18-19H,3,12-17H2,1-2H3.
What are the key properties of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 499.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 55486650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).