(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid

C17H20N4O2S — CID 69340376

IUPAC(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC2CCCN(Cc3cccs3)C2)cn1
InChIInChI=1S/C17H20N4O2S/c22-17(23)6-5-13-9-19-16(10-18-13)20-14-3-1-7-21(11-14)12-15-4-2-8-24-15/h2,4-6,8-10,14H,1,3,7,11-12H2,(H,19,20)(H,22,23)/b6-5+
InChIKeyLKQFNIVTQRISOC-AATRIKPKSA-N
MW344.44 g/mol
LogP2.71
Rot. Bonds6

About (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid

(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 69340376) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
PubChem CID69340376
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC2CCCN(Cc3cccs3)C2)cn1
InChIInChI=1S/C17H20N4O2S/c22-17(23)6-5-13-9-19-16(10-18-13)20-14-3-1-7-21(11-14)12-15-4-2-8-24-15/h2,4-6,8-10,14H,1,3,7,11-12H2,(H,19,20)(H,22,23)/b6-5+
InChIKeyLKQFNIVTQRISOC-AATRIKPKSA-N
XLogP2.71
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128834
3-[5-[[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128968
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128738
ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91122127
ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90867370
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
3-[5-[[(3R)-1-[2-(2-chlorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048729
2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid
CID 131904569

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (CID 69340376) is (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC2CCCN(Cc3cccs3)C2)cn1.
What is the InChIKey of (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The InChIKey is LKQFNIVTQRISOC-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-17(23)6-5-13-9-19-16(10-18-13)20-14-3-1-7-21(11-14)12-15-4-2-8-24-15/h2,4-6,8-10,14H,1,3,7,11-12H2,(H,19,20)(H,22,23)/b6-5+.
What are the key properties of (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 344.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69340376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).