2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid

C17H23NO4S — CID 120684696

IUPAC2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(=O)CCC(=O)N2CCC(CC(=O)O)CC2)c(C)s1
InChIInChI=1S/C17H23NO4S/c1-11-9-14(12(2)23-11)15(19)3-4-16(20)18-7-5-13(6-8-18)10-17(21)22/h9,13H,3-8,10H2,1-2H3,(H,21,22)
InChIKeyHBQDEIKPJRYJAD-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.04
Rot. Bonds6

About 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid

2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid (PubChem CID 120684696) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid
PubChem CID120684696
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(=O)CCC(=O)N2CCC(CC(=O)O)CC2)c(C)s1
InChIInChI=1S/C17H23NO4S/c1-11-9-14(12(2)23-11)15(19)3-4-16(20)18-7-5-13(6-8-18)10-17(21)22/h9,13H,3-8,10H2,1-2H3,(H,21,22)
InChIKeyHBQDEIKPJRYJAD-UHFFFAOYSA-N
XLogP3.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119645963
1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione
CID 60590572
1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 78782624
3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
CID 120689666
1-(4-cyclopentylpiperazin-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 134020740
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 55747786
2-[1-(2,5-dimethylthiophene-3-carbonyl)piperidin-3-yl]acetic acid
CID 62689906
2-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]acetic acid
CID 79615731
(2S)-4-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]morpholine-2-carboxamide
CID 94371507
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 4808103
(2R)-4-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]morpholine-2-carboxamide
CID 94371508
1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione
CID 136562450

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid (CID 120684696) is 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid is Cc1cc(C(=O)CCC(=O)N2CCC(CC(=O)O)CC2)c(C)s1.
What is the InChIKey of 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid?
The InChIKey is HBQDEIKPJRYJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-11-9-14(12(2)23-11)15(19)3-4-16(20)18-7-5-13(6-8-18)10-17(21)22/h9,13H,3-8,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid?
2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid has a molecular weight of 337.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 120684696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).