5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole

C12H20BrN3S — CID 80676484

IUPAC5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2CCCCC2CBr)n1
InChIInChI=1S/C12H20BrN3S/c1-12(2,3)10-14-11(17-15-10)16-7-5-4-6-9(16)8-13/h9H,4-8H2,1-3H3
InChIKeyUXIGCNOMPPEXEG-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.59
Rot. Bonds2

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

5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole (PubChem CID 80676484) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole
PubChem CID80676484
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2CCCCC2CBr)n1
InChIInChI=1S/C12H20BrN3S/c1-12(2,3)10-14-11(17-15-10)16-7-5-4-6-9(16)8-13/h9H,4-8H2,1-3H3
InChIKeyUXIGCNOMPPEXEG-UHFFFAOYSA-N
XLogP3.59
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(bromomethyl)piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 80675546
2-methyl-N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]methyl]propan-2-amine
CID 107305954
5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole
CID 116638780
5-(azetidin-1-yl)-3-tert-butyl-1,2,4-thiadiazole
CID 130611538
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115291
2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114450324
2-methyl-N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 107305948
2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]acetic acid
CID 107304299
N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 107305944
3-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole
CID 127939310
3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole
CID 133495106
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole?
The IUPAC name of 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole (CID 80676484) is 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole is CC(C)(C)c1nsc(N2CCCCC2CBr)n1.
What is the InChIKey of 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole?
The InChIKey is UXIGCNOMPPEXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-12(2,3)10-14-11(17-15-10)16-7-5-4-6-9(16)8-13/h9H,4-8H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole?
5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole has a molecular weight of 318.28 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole is sourced from PubChem (CID 80676484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).