2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole

C9H14BrN3S — CID 64623883

IUPAC2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCCC1CCCCN1c1nnc(Br)s1
InChIInChI=1S/C9H14BrN3S/c1-2-7-5-3-4-6-13(7)9-12-11-8(10)14-9/h7H,2-6H2,1H3
InChIKeyXKWMELSPAVAGEP-UHFFFAOYSA-N
MW276.20 g/mol
LogP3.07
Rot. Bonds2

About 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole

2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 64623883) has the molecular formula C9H14BrN3S and a molecular weight of 276.20 g/mol. Its IUPAC name is 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID64623883
Molecular FormulaC9H14BrN3S
Molecular Weight276.20 g/mol
Exact Mass275.01
IUPAC Name2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCCC1CCCCN1c1nnc(Br)s1
InChIInChI=1S/C9H14BrN3S/c1-2-7-5-3-4-6-13(7)9-12-11-8(10)14-9/h7H,2-6H2,1H3
InChIKeyXKWMELSPAVAGEP-UHFFFAOYSA-N
XLogP3.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole (CID 64623883) is 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole is CCC1CCCCN1c1nnc(Br)s1.
What is the InChIKey of 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is XKWMELSPAVAGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3S/c1-2-7-5-3-4-6-13(7)9-12-11-8(10)14-9/h7H,2-6H2,1H3.
What are the key properties of 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole?
2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 276.20 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-ethylpiperidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 64623883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).