3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid

C15H20N2O3S — CID 76917696

IUPAC3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCNC(=O)C1CCCCN1Cc1sccc1C=CC(=O)O
InChIInChI=1S/C15H20N2O3S/c1-16-15(20)12-4-2-3-8-17(12)10-13-11(7-9-21-13)5-6-14(18)19/h5-7,9,12H,2-4,8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyFRBRNAFQYDBWDB-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.95
Rot. Bonds5

About 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917696) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917696
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCNC(=O)C1CCCCN1Cc1sccc1C=CC(=O)O
InChIInChI=1S/C15H20N2O3S/c1-16-15(20)12-4-2-3-8-17(12)10-13-11(7-9-21-13)5-6-14(18)19/h5-7,9,12H,2-4,8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyFRBRNAFQYDBWDB-UHFFFAOYSA-N
XLogP1.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76936260
3-[2-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76927644
3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917693
(E)-3-[2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79930338
3-[2-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918131
3-[2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76986837
(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107183108
1-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 82978861
(2R)-N-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidine-2-carboxamide
CID 125136303
1-[(5-amino-2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985657
1-[(6-amino-3-pyridinyl)methyl]-N-methylpiperidine-2-carboxamide
CID 55046708
1-[(5-amino-2-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54985656

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917696) is 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is CNC(=O)C1CCCCN1Cc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is FRBRNAFQYDBWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-16-15(20)12-4-2-3-8-17(12)10-13-11(7-9-21-13)5-6-14(18)19/h5-7,9,12H,2-4,8,10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(methylcarbamoyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).