2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile

C18H18N4O2 — CID 38261861

IUPAC2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3cc(C#N)ccn3)CC2)o1
InChIInChI=1S/C18H18N4O2/c1-14-2-3-16(24-14)4-5-18(23)22-10-8-21(9-11-22)17-12-15(13-19)6-7-20-17/h2-7,12H,8-11H2,1H3/b5-4+
InChIKeyGWSSPPKHKJTTNA-SNAWJCMRSA-N
MW322.37 g/mol
LogP2.22
Rot. Bonds3

About 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 38261861) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID38261861
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3cc(C#N)ccn3)CC2)o1
InChIInChI=1S/C18H18N4O2/c1-14-2-3-16(24-14)4-5-18(23)22-10-8-21(9-11-22)17-12-15(13-19)6-7-20-17/h2-7,12H,8-11H2,1H3/b5-4+
InChIKeyGWSSPPKHKJTTNA-SNAWJCMRSA-N
XLogP2.22
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 97449871
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
(E)-3-(5-methylfuran-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 31421152
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814
4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide
CID 94125172
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 77003919
2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]pyridine-4-carbonitrile;hydrochloride
CID 119112261
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 119112234

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 38261861) is 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile is Cc1ccc(/C=C/C(=O)N2CCN(c3cc(C#N)ccn3)CC2)o1.
What is the InChIKey of 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is GWSSPPKHKJTTNA-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-14-2-3-16(24-14)4-5-18(23)22-10-8-21(9-11-22)17-12-15(13-19)6-7-20-17/h2-7,12H,8-11H2,1H3/b5-4+.
What are the key properties of 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 38261861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).