ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

C19H24N4O2S — CID 140500534

IUPACethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCCN(Cc3ccsc3)C2)cn1
InChIInChI=1S/C19H24N4O2S/c1-2-25-19(24)6-5-16-10-21-18(11-20-16)22-17-4-3-8-23(13-17)12-15-7-9-26-14-15/h5-7,9-11,14,17H,2-4,8,12-13H2,1H3,(H,21,22)/b6-5+/t17-/m1/s1
InChIKeyWLPLFQNRGCLFQT-FUTAKVPZSA-N
MW372.49 g/mol
LogP3.19
Rot. Bonds7

About ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 140500534) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID140500534
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Nameethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCCN(Cc3ccsc3)C2)cn1
InChIInChI=1S/C19H24N4O2S/c1-2-25-19(24)6-5-16-10-21-18(11-20-16)22-17-4-3-8-23(13-17)12-15-7-9-26-14-15/h5-7,9-11,14,17H,2-4,8,12-13H2,1H3,(H,21,22)/b6-5+/t17-/m1/s1
InChIKeyWLPLFQNRGCLFQT-FUTAKVPZSA-N
XLogP3.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90867370
ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91122127
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
5-prop-2-enyl-N-[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazin-2-amine
CID 141133520
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 69340376
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
ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 86603679
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 140500534) is ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(N[C@@H]2CCCN(Cc3ccsc3)C2)cn1.
What is the InChIKey of ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is WLPLFQNRGCLFQT-FUTAKVPZSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-2-25-19(24)6-5-16-10-21-18(11-20-16)22-17-4-3-8-23(13-17)12-15-7-9-26-14-15/h5-7,9-11,14,17H,2-4,8,12-13H2,1H3,(H,21,22)/b6-5+/t17-/m1/s1.
What are the key properties of ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 372.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 140500534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).