(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine

C9H14BrFN4S — CID 170024928

IUPAC(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine
SMILESCCN[C@@H]1CCN(c2nnc(Br)s2)C[C@@H]1F
InChIInChI=1S/C9H14BrFN4S/c1-2-12-7-3-4-15(5-6(7)11)9-14-13-8(10)16-9/h6-7,12H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyPKVSFDPFHFUNPQ-NKWVEPMBSA-N
MW309.21 g/mol
LogP1.83
Rot. Bonds3

About (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine

(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine (PubChem CID 170024928) has the molecular formula C9H14BrFN4S and a molecular weight of 309.21 g/mol. Its IUPAC name is (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine
PubChem CID170024928
Molecular FormulaC9H14BrFN4S
Molecular Weight309.21 g/mol
Exact Mass308.01
IUPAC Name(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine
SMILESCCN[C@@H]1CCN(c2nnc(Br)s2)C[C@@H]1F
InChIInChI=1S/C9H14BrFN4S/c1-2-12-7-3-4-15(5-6(7)11)9-14-13-8(10)16-9/h6-7,12H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyPKVSFDPFHFUNPQ-NKWVEPMBSA-N
XLogP1.83
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine?
The IUPAC name of (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine (CID 170024928) is (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine.
What is the SMILES notation for (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine?
The canonical SMILES for (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine is CCN[C@@H]1CCN(c2nnc(Br)s2)C[C@@H]1F.
What is the InChIKey of (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine?
The InChIKey is PKVSFDPFHFUNPQ-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14BrFN4S/c1-2-12-7-3-4-15(5-6(7)11)9-14-13-8(10)16-9/h6-7,12H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine?
(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine has a molecular weight of 309.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-ethyl-3-fluoropiperidin-4-amine is sourced from PubChem (CID 170024928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).