(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one

C16H24N2OS — CID 176557819

IUPAC(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one
SMILESCc1ccc(C2CCN(C(=O)/C=C/CN(C)C)CC2)s1
InChIInChI=1S/C16H24N2OS/c1-13-6-7-15(20-13)14-8-11-18(12-9-14)16(19)5-4-10-17(2)3/h4-7,14H,8-12H2,1-3H3/b5-4+
InChIKeyIXDWCFMLTVMJHQ-SNAWJCMRSA-N
MW292.45 g/mol
LogP2.88
Rot. Bonds4

About (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one (PubChem CID 176557819) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one
PubChem CID176557819
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one
SMILESCc1ccc(C2CCN(C(=O)/C=C/CN(C)C)CC2)s1
InChIInChI=1S/C16H24N2OS/c1-13-6-7-15(20-13)14-8-11-18(12-9-14)16(19)5-4-10-17(2)3/h4-7,14H,8-12H2,1-3H3/b5-4+
InChIKeyIXDWCFMLTVMJHQ-SNAWJCMRSA-N
XLogP2.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.88
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)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one
CID 176557701
(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one
CID 176557496
1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 176557567
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771
4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 90739083
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 154872105
4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(2-methylthiophen-3-yl)piperazin-2-one
CID 176557663
4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(3,5-dimethylthiophen-2-yl)piperazin-2-one
CID 176557526
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
(E)-4-(dimethylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-2-en-1-one
CID 166416165

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one (CID 176557819) is (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one is Cc1ccc(C2CCN(C(=O)/C=C/CN(C)C)CC2)s1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is IXDWCFMLTVMJHQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-13-6-7-15(20-13)14-8-11-18(12-9-14)16(19)5-4-10-17(2)3/h4-7,14H,8-12H2,1-3H3/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 292.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 176557819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).