5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole

C13H24N4OS — CID 71971938

IUPAC5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCCCCOCCN1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C13H24N4OS/c1-3-4-10-18-11-9-16-5-7-17(8-6-16)13-14-12(2)15-19-13/h3-11H2,1-2H3
InChIKeyZWFPJZUXGKSWEP-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.79
Rot. Bonds7

About 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole

5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 71971938) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID71971938
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCCCCOCCN1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C13H24N4OS/c1-3-4-10-18-11-9-16-5-7-17(8-6-16)13-14-12(2)15-19-13/h3-11H2,1-2H3
InChIKeyZWFPJZUXGKSWEP-UHFFFAOYSA-N
XLogP1.79
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)morpholine
CID 71866356
(2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 98793337
3-Methyl-4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)morpholine
CID 71861557
(2S)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-methylmorpholine
CID 96566785
(3S)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-methylmorpholine
CID 97059887
5-[(2R)-2-(ethoxymethyl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 126422630
3-methyl-N-(4-morpholin-4-ylbutyl)-1,2,4-thiadiazol-5-amine
CID 132380131
1-[2-Methyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-2-ol
CID 136528487
(2S)-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-(morpholin-4-ylmethyl)morpholine
CID 164640503
(5R)-6-methyl-9-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-2-oxa-6,9-diazaspiro[4.5]decane
CID 164640796
(2R,6S)-2,6-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 97009069
(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 98793335

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole (CID 71971938) is 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole is CCCCOCCN1CCN(c2nc(C)ns2)CC1.
What is the InChIKey of 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is ZWFPJZUXGKSWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-3-4-10-18-11-9-16-5-7-17(8-6-16)13-14-12(2)15-19-13/h3-11H2,1-2H3.
What are the key properties of 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole?
5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 284.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-butoxyethyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 71971938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).