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

C14H26N4OS — CID 71855775

IUPAC3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCN(CCOCCC(C)C)CC2)n1
InChIInChI=1S/C14H26N4OS/c1-12(2)4-10-19-11-9-17-5-7-18(8-6-17)14-15-13(3)16-20-14/h12H,4-11H2,1-3H3
InChIKeyKRPVVLPMKFUJIY-UHFFFAOYSA-N
MW298.46 g/mol
LogP2.03
Rot. Bonds7

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

3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 71855775) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID71855775
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCN(CCOCCC(C)C)CC2)n1
InChIInChI=1S/C14H26N4OS/c1-12(2)4-10-19-11-9-17-5-7-18(8-6-17)14-15-13(3)16-20-14/h12H,4-11H2,1-3H3
InChIKeyKRPVVLPMKFUJIY-UHFFFAOYSA-N
XLogP2.03
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 71855775) is 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole is Cc1nsc(N2CCN(CCOCCC(C)C)CC2)n1.
What is the InChIKey of 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is KRPVVLPMKFUJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-12(2)4-10-19-11-9-17-5-7-18(8-6-17)14-15-13(3)16-20-14/h12H,4-11H2,1-3H3.
What are the key properties of 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 298.46 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[2-(3-methylbutoxy)ethyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71855775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).