2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile

C17H16N4OS — CID 97449871

IUPAC2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)/C=C\c3cccs3)CC2)c1
InChIInChI=1S/C17H16N4OS/c18-13-14-5-6-19-16(12-14)20-7-9-21(10-8-20)17(22)4-3-15-2-1-11-23-15/h1-6,11-12H,7-10H2/b4-3-
InChIKeyXQRBUFFCHZQVAU-ARJAWSKDSA-N
MW324.41 g/mol
LogP2.38
Rot. Bonds3

About 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 97449871) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID97449871
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)/C=C\c3cccs3)CC2)c1
InChIInChI=1S/C17H16N4OS/c18-13-14-5-6-19-16(12-14)20-7-9-21(10-8-20)17(22)4-3-15-2-1-11-23-15/h1-6,11-12H,7-10H2/b4-3-
InChIKeyXQRBUFFCHZQVAU-ARJAWSKDSA-N
XLogP2.38
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.38
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-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38261861
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122338212
(E)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122335201
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
N-[3-[4-(4-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55539770
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122347866
2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 119112234
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 167778065
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 43521668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 97449871) is 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(C(=O)/C=C\c3cccs3)CC2)c1.
What is the InChIKey of 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is XQRBUFFCHZQVAU-ARJAWSKDSA-N. The full InChI is InChI=1S/C17H16N4OS/c18-13-14-5-6-19-16(12-14)20-7-9-21(10-8-20)17(22)4-3-15-2-1-11-23-15/h1-6,11-12H,7-10H2/b4-3-.
What are the key properties of 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 97449871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).