1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid

C14H18N2O3S — CID 170620347

IUPAC1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
SMILESC=C(C(=O)N1CCCC(C(=O)O)C1)C(C)c1nccs1
InChIInChI=1S/C14H18N2O3S/c1-9(12-15-5-7-20-12)10(2)13(17)16-6-3-4-11(8-16)14(18)19/h5,7,9,11H,2-4,6,8H2,1H3,(H,18,19)
InChIKeyAOXGBVBCSPNPIR-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.13
Rot. Bonds4

About 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid

1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 170620347) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
PubChem CID170620347
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
SMILESC=C(C(=O)N1CCCC(C(=O)O)C1)C(C)c1nccs1
InChIInChI=1S/C14H18N2O3S/c1-9(12-15-5-7-20-12)10(2)13(17)16-6-3-4-11(8-16)14(18)19/h5,7,9,11H,2-4,6,8H2,1H3,(H,18,19)
InChIKeyAOXGBVBCSPNPIR-UHFFFAOYSA-N
XLogP2.13
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxylic acid
CID 96925793
1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114128675
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
(3R)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30072707
(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 99638878
(3S)-1-[(2S)-2-thiophen-2-ylpropanoyl]piperidine-3-carboxylic acid
CID 124576625
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 45210438
1-(1-cyclopropylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43533691
1-[2-(4-methylphenyl)-2-oxoacetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 51125247
(3S)-N,N-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 94162861
(3S)-1-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81125511
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid (CID 170620347) is 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid is C=C(C(=O)N1CCCC(C(=O)O)C1)C(C)c1nccs1.
What is the InChIKey of 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is AOXGBVBCSPNPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(12-15-5-7-20-12)10(2)13(17)16-6-3-4-11(8-16)14(18)19/h5,7,9,11H,2-4,6,8H2,1H3,(H,18,19).
What are the key properties of 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid?
1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 170620347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).