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

C18H25NO4S — CID 120689666

IUPAC3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
SMILESCc1cc(C(=O)CCC(=O)N2CCCC(CCC(=O)O)C2)c(C)s1
InChIInChI=1S/C18H25NO4S/c1-12-10-15(13(2)24-12)16(20)6-7-17(21)19-9-3-4-14(11-19)5-8-18(22)23/h10,14H,3-9,11H2,1-2H3,(H,22,23)
InChIKeyVMEAIWNGBSVIQD-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.43
Rot. Bonds7

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

3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid (PubChem CID 120689666) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
PubChem CID120689666
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
SMILESCc1cc(C(=O)CCC(=O)N2CCCC(CCC(=O)O)C2)c(C)s1
InChIInChI=1S/C18H25NO4S/c1-12-10-15(13(2)24-12)16(20)6-7-17(21)19-9-3-4-14(11-19)5-8-18(22)23/h10,14H,3-9,11H2,1-2H3,(H,22,23)
InChIKeyVMEAIWNGBSVIQD-UHFFFAOYSA-N
XLogP3.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid
CID 120684696
1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione
CID 60590572
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
1-(4-cyclopentylpiperazin-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 134020740
2-[1-(2,5-dimethylthiophene-3-carbonyl)piperidin-3-yl]acetic acid
CID 62689906
(2S)-4-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]morpholine-2-carboxamide
CID 94371507
(2R)-4-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]morpholine-2-carboxamide
CID 94371508
1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119645963
3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 97338880
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
3-[1-(4-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 66334339
3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 124701500

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid (CID 120689666) is 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid is Cc1cc(C(=O)CCC(=O)N2CCCC(CCC(=O)O)C2)c(C)s1.
What is the InChIKey of 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is VMEAIWNGBSVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-12-10-15(13(2)24-12)16(20)6-7-17(21)19-9-3-4-14(11-19)5-8-18(22)23/h10,14H,3-9,11H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid?
3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 351.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 120689666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).