(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C22H22N2OS — CID 9397945

IUPAC(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22N2OS/c25-22(11-10-20-8-4-16-26-20)24-14-12-23(13-15-24)17-19-7-3-6-18-5-1-2-9-21(18)19/h1-11,16H,12-15,17H2/b11-10+
InChIKeyGMCPIJOVZMJRRQ-ZHACJKMWSA-N
MW362.50 g/mol
LogP4.26
Rot. Bonds4

About (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 9397945) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID9397945
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22N2OS/c25-22(11-10-20-8-4-16-26-20)24-14-12-23(13-15-24)17-19-7-3-6-18-5-1-2-9-21(18)19/h1-11,16H,12-15,17H2/b11-10+
InChIKeyGMCPIJOVZMJRRQ-ZHACJKMWSA-N
XLogP4.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 31265904
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-3-(4-methyl-3-pyridinyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 167914731
(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 94658848
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
(E)-3-thiophen-2-yl-N-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2316494
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
3-thiophen-2-yl-N-[2-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]ethyl]prop-2-enamide;hydrochloride
CID 73242683
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 32854385
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 9397945) is (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GMCPIJOVZMJRRQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22N2OS/c25-22(11-10-20-8-4-16-26-20)24-14-12-23(13-15-24)17-19-7-3-6-18-5-1-2-9-21(18)19/h1-11,16H,12-15,17H2/b11-10+.
What are the key properties of (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 362.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 9397945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).