(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one

C14H18N2O3S — CID 6012169

IUPAC(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C14H18N2O3S/c1-10-7-11(2)9-15(8-10)13(17)5-3-12-4-6-14(20-12)16(18)19/h3-6,10-11H,7-9H2,1-2H3/b5-3+
InChIKeyDWQKJGDBLSEEBL-HWKANZROSA-N
MW294.38 g/mol
LogP3.17
Rot. Bonds3

About (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one

(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (PubChem CID 6012169) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
PubChem CID6012169
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
SMILESCC1CC(C)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C14H18N2O3S/c1-10-7-11(2)9-15(8-10)13(17)5-3-12-4-6-14(20-12)16(18)19/h3-6,10-11H,7-9H2,1-2H3/b5-3+
InChIKeyDWQKJGDBLSEEBL-HWKANZROSA-N
XLogP3.17
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 6011097
(E)-3-(5-nitrothiophen-2-yl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 6115727
(E)-1-(2,6-dimethyl-4-morpholinyl)-3-(5-nitro-2-thienyl)-2-propen-1-one
CID 6012173
3,8-Diazabicyclo(3.2.1)octane, 8-methyl-3-((2'-nitrothien-5'-yl)vinyl)carbonyl-
CID 6436675
3,8-Diazabicyclo(3.2.1)octane, 3-methyl-8-((2'-nitrothien-5'-yl)vinyl)carbonyl-
CID 6436676
(Z)-3-isopropyl-5-((5-nitrothiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 2140441
2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide
CID 164898288
3-(5-Nitro-2-thiophenyl)-1-(1-pyrrolidinyl)-2-propen-1-one
CID 4105094
(5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140426
(3,5-Dimethylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 4111254
(E)-1-morpholino-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 5860338
Cyclopropyl-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 25624084

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one (CID 6012169) is (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is CC1CC(C)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
The InChIKey is DWQKJGDBLSEEBL-HWKANZROSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-7-11(2)9-15(8-10)13(17)5-3-12-4-6-14(20-12)16(18)19/h3-6,10-11H,7-9H2,1-2H3/b5-3+.
What are the key properties of (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one?
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one has a molecular weight of 294.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6012169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).