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

C23H22N4O2S — CID 46042022

IUPAC(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)nc1
InChIInChI=1S/C23H22N4O2S/c28-22(11-8-18-5-2-1-3-6-18)25-19-9-10-21(24-17-19)26-12-14-27(15-13-26)23(29)20-7-4-16-30-20/h1-11,16-17H,12-15H2,(H,25,28)/b11-8+
InChIKeyCJCYSNWKKUPURQ-DHZHZOJOSA-N
MW418.52 g/mol
LogP3.76
Rot. Bonds5

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

(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 46042022) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is (E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
PubChem CID46042022
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)nc1
InChIInChI=1S/C23H22N4O2S/c28-22(11-8-18-5-2-1-3-6-18)25-19-9-10-21(24-17-19)26-12-14-27(15-13-26)23(29)20-7-4-16-30-20/h1-11,16-17H,12-15H2,(H,25,28)/b11-8+
InChIKeyCJCYSNWKKUPURQ-DHZHZOJOSA-N
XLogP3.76
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.76
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-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
CID 42857400
(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 46053202
3-(4-chlorophenyl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 3484854
(E)-N-[6-[4-(2-hydroxypropyl)piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850310
N-[6-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 46053082
(E)-N-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55585362
N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 5411250
(E)-N-[6-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850313
(E)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 17415370
N-(4-methylphenyl)-6-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 133302669
(E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17272441
[4-(5,6-diphenylpyrazin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 162718253

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide (CID 46042022) is (E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)nc1.
What is the InChIKey of (E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is CJCYSNWKKUPURQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-22(11-8-18-5-2-1-3-6-18)25-19-9-10-21(24-17-19)26-12-14-27(15-13-26)23(29)20-7-4-16-30-20/h1-11,16-17H,12-15H2,(H,25,28)/b11-8+.
What are the key properties of (E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide?
(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 418.52 g/mol, XLogP of 3.76, 5 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-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 46042022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).