3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole

C15H26N4OS — CID 133494087

IUPAC3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2CCN(C3CCOCC3)CC2)n1
InChIInChI=1S/C15H26N4OS/c1-15(2,3)13-16-14(21-17-13)19-8-6-18(7-9-19)12-4-10-20-11-5-12/h12H,4-11H2,1-3H3
InChIKeyKHJKESRRVJYIFN-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.14
Rot. Bonds2

About 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole

3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 133494087) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID133494087
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2CCN(C3CCOCC3)CC2)n1
InChIInChI=1S/C15H26N4OS/c1-15(2,3)13-16-14(21-17-13)19-8-6-18(7-9-19)12-4-10-20-11-5-12/h12H,4-11H2,1-3H3
InChIKeyKHJKESRRVJYIFN-UHFFFAOYSA-N
XLogP2.14
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole (CID 133494087) is 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole is CC(C)(C)c1nsc(N2CCN(C3CCOCC3)CC2)n1.
What is the InChIKey of 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is KHJKESRRVJYIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-15(2,3)13-16-14(21-17-13)19-8-6-18(7-9-19)12-4-10-20-11-5-12/h12H,4-11H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole?
3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 310.47 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133494087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).