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

C13H18N4OS — CID 102602992

IUPAC1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESCC=CC=CC(=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
InChIKeyRVZVLOMOPIUKBA-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.63
Rot. Bonds3

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

1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one (PubChem CID 102602992) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one
PubChem CID102602992
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESCC=CC=CC(=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
InChIKeyRVZVLOMOPIUKBA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one (CID 102602992) is 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 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one is CC=CC=CC(=O)N1CCN(c2nc(C)ns2)CC1.
What is the InChIKey of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is RVZVLOMOPIUKBA-UHFFFAOYSA-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.
What are the key properties of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one?
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 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 102602992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).