3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one

C25H28N2O5S2 — CID 158149950

IUPAC3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one
SMILESCOc1ccccc1OC(C)C(=O)Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1
InChIInChI=1S/C25H28N2O5S2/c1-18(32-24-9-5-4-8-23(24)31-2)22(28)16-25-26-21(17-33-25)19-10-12-20(13-11-19)34(29,30)27-14-6-3-7-15-27/h4-5,8-13,17-18H,3,6-7,14-16H2,1-2H3
InChIKeyZUZQLXUXTZGFFY-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.57
Rot. Bonds9

About 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one

3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one (PubChem CID 158149950) has the molecular formula C25H28N2O5S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one.

Molecular Properties

Compound Name3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one
PubChem CID158149950
Molecular FormulaC25H28N2O5S2
Molecular Weight500.64 g/mol
Exact Mass500.14
IUPAC Name3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one
SMILESCOc1ccccc1OC(C)C(=O)Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1
InChIInChI=1S/C25H28N2O5S2/c1-18(32-24-9-5-4-8-23(24)31-2)22(28)16-25-26-21(17-33-25)19-10-12-20(13-11-19)34(29,30)27-14-6-3-7-15-27/h4-5,8-13,17-18H,3,6-7,14-16H2,1-2H3
InChIKeyZUZQLXUXTZGFFY-UHFFFAOYSA-N
XLogP4.57
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one
CID 157094162
1-(2-methylphenoxy)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 159448954
1-(4-methylphenyl)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 157283485
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
CID 55842434
4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 18293013
1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 60603912
2-methyl-4-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 55630104
4-methyl-2-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 9422820
1-(4-methoxyphenyl)-2-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]ethanone
CID 158335726
2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 154811104
1-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione
CID 55921685
4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 25191881

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one?
The IUPAC name of 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one (CID 158149950) is 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one.
What is the SMILES notation for 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one?
The canonical SMILES for 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one is COc1ccccc1OC(C)C(=O)Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1.
What is the InChIKey of 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one?
The InChIKey is ZUZQLXUXTZGFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S2/c1-18(32-24-9-5-4-8-23(24)31-2)22(28)16-25-26-21(17-33-25)19-10-12-20(13-11-19)34(29,30)27-14-6-3-7-15-27/h4-5,8-13,17-18H,3,6-7,14-16H2,1-2H3.
What are the key properties of 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one?
3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one has a molecular weight of 500.64 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one is sourced from PubChem (CID 158149950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).