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

C11H17BrN4S — CID 64623913

IUPAC2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESBrc1nnc(N2CCC(N3CCCCC3)C2)s1
InChIInChI=1S/C11H17BrN4S/c12-10-13-14-11(17-10)16-7-4-9(8-16)15-5-2-1-3-6-15/h9H,1-8H2
InChIKeyKHQNMCMNMAVPIR-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.37
Rot. Bonds2

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

2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole (PubChem CID 64623913) has the molecular formula C11H17BrN4S and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole
PubChem CID64623913
Molecular FormulaC11H17BrN4S
Molecular Weight317.26 g/mol
Exact Mass316.04
IUPAC Name2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESBrc1nnc(N2CCC(N3CCCCC3)C2)s1
InChIInChI=1S/C11H17BrN4S/c12-10-13-14-11(17-10)16-7-4-9(8-16)15-5-2-1-3-6-15/h9H,1-8H2
InChIKeyKHQNMCMNMAVPIR-UHFFFAOYSA-N
XLogP2.37
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole (CID 64623913) is 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole is Brc1nnc(N2CCC(N3CCCCC3)C2)s1.
What is the InChIKey of 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is KHQNMCMNMAVPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4S/c12-10-13-14-11(17-10)16-7-4-9(8-16)15-5-2-1-3-6-15/h9H,1-8H2.
What are the key properties of 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole?
2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 317.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 64623913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).