(2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one

C13H18N4OS — CID 75408166

IUPAC(2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C13H18N4OS/c1-3-4-5-6-12(18)16-7-9-17(10-8-16)13-14-11(2)15-19-13/h3-6H,7-10H2,1-2H3/b4-3+,6-5+
InChIKeyRVZVLOMOPIUKBA-VNKDHWASSA-N
MW278.38 g/mol
LogP1.63
Rot. Bonds3

About (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one (PubChem CID 75408166) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one
PubChem CID75408166
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name(2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C13H18N4OS/c1-3-4-5-6-12(18)16-7-9-17(10-8-16)13-14-11(2)15-19-13/h3-6H,7-10H2,1-2H3/b4-3+,6-5+
InChIKeyRVZVLOMOPIUKBA-VNKDHWASSA-N
XLogP1.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(Dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]-5-fluoropyridin-2-one
CID 91651677
2-[[4-(3-Methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 71996766
1-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one
CID 102602992
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 109526148
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109526149
N-ethyl-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 109526150
N-ethyl-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109526151
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109526187
N-ethyl-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109527611
2-{2-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
CID 126913401
2-[2-(4-{[5-(Dimethylamino)-1,2,4-thiadiazol-3-yl]methyl}piperazin-1-yl)ethyl]-2,3-dihydropyridazin-3-one
CID 126913423
1-[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-en-1-one
CID 132306403

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one (CID 75408166) is (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCN(c2nc(C)ns2)CC1.
What is the InChIKey of (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is RVZVLOMOPIUKBA-VNKDHWASSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-4-5-6-12(18)16-7-9-17(10-8-16)13-14-11(2)15-19-13/h3-6H,7-10H2,1-2H3/b4-3+,6-5+.
What are the key properties of (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 278.38 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 75408166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).