3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H20N2O3S — CID 79159049

IUPAC3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCN(C(=O)NCc2cc(C=CC(=O)O)cs2)C1
InChIInChI=1S/C15H20N2O3S/c1-11-3-2-6-17(9-11)15(20)16-8-13-7-12(10-21-13)4-5-14(18)19/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyREJVKMYBYHIFNW-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.79
Rot. Bonds4

About 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 79159049) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID79159049
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCN(C(=O)NCc2cc(C=CC(=O)O)cs2)C1
InChIInChI=1S/C15H20N2O3S/c1-11-3-2-6-17(9-11)15(20)16-8-13-7-12(10-21-13)4-5-14(18)19/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyREJVKMYBYHIFNW-UHFFFAOYSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033621
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158728
3-[5-[(4-methylpentanoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033893
3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115277726
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
3-[5-[(tert-butylcarbamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77033590
N-[(5-chlorothiophen-2-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 75813166
(E)-3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 79942972
3-[5-[(3-ethoxypiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918769
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[(4-methoxycarbonylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919088

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 79159049) is 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CC1CCCN(C(=O)NCc2cc(C=CC(=O)O)cs2)C1.
What is the InChIKey of 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is REJVKMYBYHIFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-3-2-6-17(9-11)15(20)16-8-13-7-12(10-21-13)4-5-14(18)19/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 79159049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).