(2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one

C14H22N2OS — CID 163722190

IUPAC(2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one
SMILESC=C(/C=C\C(=C/C)C(=O)N1CCNCC1)S(=C)C
InChIInChI=1S/C14H22N2OS/c1-5-13(7-6-12(2)18(3)4)14(17)16-10-8-15-9-11-16/h5-7,15H,2-3,8-11H2,1,4H3/b7-6-,13-5+
InChIKeyKSNRUNFSDYCLLK-ZQNRWWJISA-N
MW266.41 g/mol
LogP1.77
Rot. Bonds4

About (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one

(2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one (PubChem CID 163722190) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one
PubChem CID163722190
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name(2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one
SMILESC=C(/C=C\C(=C/C)C(=O)N1CCNCC1)S(=C)C
InChIInChI=1S/C14H22N2OS/c1-5-13(7-6-12(2)18(3)4)14(17)16-10-8-15-9-11-16/h5-7,15H,2-3,8-11H2,1,4H3/b7-6-,13-5+
InChIKeyKSNRUNFSDYCLLK-ZQNRWWJISA-N
XLogP1.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetylpiperazin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 28507184
ethene;1-piperazin-1-ylethanone
CID 145071339
(2E,3Z)-2-ethylidene-5-methyl-1-morpholin-4-ylhexa-3,5-dien-1-one
CID 166764494
2-oxo-2-piperazin-1-ylacetic acid
CID 2050152
ethyl 4-(2-oxo-2-piperazin-1-ylacetyl)piperazine-1-carboxylate
CID 28507309
(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
CID 141152573
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
1-hepta-1,3,5-trien-2-ylpiperazine
CID 90763085
2-piperazin-1-ylprop-2-enal
CID 173106377
2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide
CID 166981914
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 81115688
(E)-2-ethenyl-1-morpholin-4-ylbut-2-en-1-one
CID 10797480

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one?
The IUPAC name of (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one (CID 163722190) is (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one is C=C(/C=C\C(=C/C)C(=O)N1CCNCC1)S(=C)C.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one?
The InChIKey is KSNRUNFSDYCLLK-ZQNRWWJISA-N. The full InChI is InChI=1S/C14H22N2OS/c1-5-13(7-6-12(2)18(3)4)14(17)16-10-8-15-9-11-16/h5-7,15H,2-3,8-11H2,1,4H3/b7-6-,13-5+.
What are the key properties of (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one?
(2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one has a molecular weight of 266.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-[methyl(methylidene)-λ4-sulfanyl]-1-piperazin-1-ylhexa-3,5-dien-1-one is sourced from PubChem (CID 163722190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).