2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole

C8H12BrN3S — CID 127003911

IUPAC2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCC1C(Br)CCCN1c1nncs1
InChIInChI=1S/C8H12BrN3S/c1-6-7(9)3-2-4-12(6)8-11-10-5-13-8/h5-7H,2-4H2,1H3
InChIKeyJQWIIYPZMMFDOL-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.29
Rot. Bonds1

About 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole

2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 127003911) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID127003911
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCC1C(Br)CCCN1c1nncs1
InChIInChI=1S/C8H12BrN3S/c1-6-7(9)3-2-4-12(6)8-11-10-5-13-8/h5-7H,2-4H2,1H3
InChIKeyJQWIIYPZMMFDOL-UHFFFAOYSA-N
XLogP2.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.29
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

2-methyl-1-(1,3,4-thiadiazol-2-yl)piperidin-4-amine
CID 115313434
2-(3-bromo-2-methylpiperidin-1-yl)-6-methylpyridine
CID 130920970
2-(4-cyclopentylpiperazin-1-yl)-1,3,4-thiadiazole
CID 121184724
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
CID 66210022
2-(4-propan-2-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 169304025
5-bromo-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole
CID 79035369
1-(4-chloro-1,3-thiazol-2-yl)-2-methylpiperidin-3-ol
CID 131207459
2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 131642313
2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97386551
N-[[4-(1,3,4-thiadiazol-2-yl)morpholin-3-yl]methyl]ethanamine
CID 83105363
3,3-dimethyl-1-(1,3,4-thiadiazol-2-yl)piperidin-4-amine
CID 130505371
N-[[4-(1,3,4-thiadiazol-2-yl)morpholin-3-yl]methyl]propan-2-amine
CID 83105398

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole (CID 127003911) is 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole is CC1C(Br)CCCN1c1nncs1.
What is the InChIKey of 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is JQWIIYPZMMFDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-6-7(9)3-2-4-12(6)8-11-10-5-13-8/h5-7H,2-4H2,1H3.
What are the key properties of 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole?
2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 262.18 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylpiperidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 127003911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).