(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide

C23H24N4OS — CID 42857400

IUPAC(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(Cc3cccs3)CC2)nc1
InChIInChI=1S/C23H24N4OS/c28-23(11-8-19-5-2-1-3-6-19)25-20-9-10-22(24-17-20)27-14-12-26(13-15-27)18-21-7-4-16-29-21/h1-11,16-17H,12-15,18H2,(H,25,28)/b11-8+
InChIKeyIRLFGRUTPMFZLQ-DHZHZOJOSA-N
MW404.54 g/mol
LogP4.12
Rot. Bonds6

About (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide

(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 42857400) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
PubChem CID42857400
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(Cc3cccs3)CC2)nc1
InChIInChI=1S/C23H24N4OS/c28-23(11-8-19-5-2-1-3-6-19)25-20-9-10-22(24-17-20)27-14-12-26(13-15-27)18-21-7-4-16-29-21/h1-11,16-17H,12-15,18H2,(H,25,28)/b11-8+
InChIKeyIRLFGRUTPMFZLQ-DHZHZOJOSA-N
XLogP4.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
CID 46042022
(E)-N-[6-[4-(2-hydroxypropyl)piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850310
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-2-thiophen-2-ylacetamide
CID 46042185
(E)-N-[6-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850313
3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053960
(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55585362
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 42857505
(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 46053202
N-phenyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazine-3-carboxamide
CID 133313428
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 17415370
N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
CID 46450744

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide (CID 42857400) is (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(Cc3cccs3)CC2)nc1.
What is the InChIKey of (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is IRLFGRUTPMFZLQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H24N4OS/c28-23(11-8-19-5-2-1-3-6-19)25-20-9-10-22(24-17-20)27-14-12-26(13-15-27)18-21-7-4-16-29-21/h1-11,16-17H,12-15,18H2,(H,25,28)/b11-8+.
What are the key properties of (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide?
(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 404.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 42857400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).