4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid

C14H20N2O2S — CID 154845981

IUPAC4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid
SMILESC=CCCC1(C(=O)O)CCN(Cc2cscn2)CC1
InChIInChI=1S/C14H20N2O2S/c1-2-3-4-14(13(17)18)5-7-16(8-6-14)9-12-10-19-11-15-12/h2,10-11H,1,3-9H2,(H,17,18)
InChIKeyDGVWYQSDXSHOTN-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.78
Rot. Bonds6

About 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid

4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 154845981) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid
PubChem CID154845981
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid
SMILESC=CCCC1(C(=O)O)CCN(Cc2cscn2)CC1
InChIInChI=1S/C14H20N2O2S/c1-2-3-4-14(13(17)18)5-7-16(8-6-14)9-12-10-19-11-15-12/h2,10-11H,1,3-9H2,(H,17,18)
InChIKeyDGVWYQSDXSHOTN-UHFFFAOYSA-N
XLogP2.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid
CID 166268010
3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 106984198
2-methyl-1-(1,3-thiazol-4-ylmethyl)piperidine-2-carboxylic acid
CID 104598838
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322197
4-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-1,3-thiazole
CID 126834123
4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 56819264
1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
CID 56819718
1-[(2-methylpyrimidin-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 115529610
methyl 3-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]propanoate
CID 78982405
4-ethyl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 63125222
N-[(1-phenylcyclopropyl)methyl]-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxamide
CID 51125406

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid (CID 154845981) is 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid is C=CCCC1(C(=O)O)CCN(Cc2cscn2)CC1.
What is the InChIKey of 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is DGVWYQSDXSHOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-3-4-14(13(17)18)5-7-16(8-6-14)9-12-10-19-11-15-12/h2,10-11H,1,3-9H2,(H,17,18).
What are the key properties of 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid?
4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 154845981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).