3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one

C21H28N2O3S2 — CID 157094162

IUPAC3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one
SMILESCCC(CC)C(=O)Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1
InChIInChI=1S/C21H28N2O3S2/c1-3-16(4-2)20(24)14-21-22-19(15-27-21)17-8-10-18(11-9-17)28(25,26)23-12-6-5-7-13-23/h8-11,15-16H,3-7,12-14H2,1-2H3
InChIKeyFLWRDENNTVNLAD-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.53
Rot. Bonds8

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

3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one (PubChem CID 157094162) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one.

Molecular Properties

Compound Name3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one
PubChem CID157094162
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one
SMILESCCC(CC)C(=O)Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1
InChIInChI=1S/C21H28N2O3S2/c1-3-16(4-2)20(24)14-21-22-19(15-27-21)17-8-10-18(11-9-17)28(25,26)23-12-6-5-7-13-23/h8-11,15-16H,3-7,12-14H2,1-2H3
InChIKeyFLWRDENNTVNLAD-UHFFFAOYSA-N
XLogP4.53
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 157283485
3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one
CID 158149950
1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 60603912
1-(2-methylphenoxy)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 159448954
4-methyl-2-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 9422820
2-methyl-4-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 55630104
1-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione
CID 55921685
N,N-diethyl-4-[2-(3-ethyl-2-oxopentyl)-1,3-thiazol-4-yl]benzenesulfonamide;N,N-diethyl-4-[2-(3-methyl-2-oxopentyl)-1,3-thiazol-4-yl]benzenesulfonamide;N,N-diethyl-4-[2-(2-oxoheptyl)-1,3-thiazol-4-yl]benzenesulfonamide;N,N-diethyl-4-[2-(2-oxooctyl)-1,3-thiazol-4-yl]benzenesulfonamide;3-methyl-1-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]pentan-2-one;1-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]heptan-2-one;1-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]heptan-2-one;1-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hexan-2-one;1-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]octan-2-one;1-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]octan-2-one
CID 161023021
1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one
CID 52587338
2-(3-methylthiophen-2-yl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 35618551
N-propyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8962774
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one?
The IUPAC name of 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one (CID 157094162) is 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one.
What is the SMILES notation for 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one?
The canonical SMILES for 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one is CCC(CC)C(=O)Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1.
What is the InChIKey of 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one?
The InChIKey is FLWRDENNTVNLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-3-16(4-2)20(24)14-21-22-19(15-27-21)17-8-10-18(11-9-17)28(25,26)23-12-6-5-7-13-23/h8-11,15-16H,3-7,12-14H2,1-2H3.
What are the key properties of 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one?
3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one has a molecular weight of 420.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one is sourced from PubChem (CID 157094162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).