1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

C17H19ClFN7O — CID 120855001

IUPAC1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCc1nnnn1/C(=C/c1ccc(F)cc1)c1nc(C2(N)CCCC2)no1.Cl
InChIInChI=1S/C17H18FN7O.ClH/c1-11-21-23-24-25(11)14(10-12-4-6-13(18)7-5-12)15-20-16(22-26-15)17(19)8-2-3-9-17;/h4-7,10H,2-3,8-9,19H2,1H3;1H/b14-10+;
InChIKeyPQBMMTKFWANUJG-KMZJGFRYSA-N
MW391.84 g/mol
LogP2.70
Rot. Bonds4

About 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120855001) has the molecular formula C17H19ClFN7O and a molecular weight of 391.84 g/mol. Its IUPAC name is 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120855001
Molecular FormulaC17H19ClFN7O
Molecular Weight391.84 g/mol
Exact Mass391.13
IUPAC Name1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCc1nnnn1/C(=C/c1ccc(F)cc1)c1nc(C2(N)CCCC2)no1.Cl
InChIInChI=1S/C17H18FN7O.ClH/c1-11-21-23-24-25(11)14(10-12-4-6-13(18)7-5-12)15-20-16(22-26-15)17(19)8-2-3-9-17;/h4-7,10H,2-3,8-9,19H2,1H3;1H/b14-10+;
InChIKeyPQBMMTKFWANUJG-KMZJGFRYSA-N
XLogP2.70
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120855001) is 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is Cc1nnnn1/C(=C/c1ccc(F)cc1)c1nc(C2(N)CCCC2)no1.Cl.
What is the InChIKey of 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is PQBMMTKFWANUJG-KMZJGFRYSA-N. The full InChI is InChI=1S/C17H18FN7O.ClH/c1-11-21-23-24-25(11)14(10-12-4-6-13(18)7-5-12)15-20-16(22-26-15)17(19)8-2-3-9-17;/h4-7,10H,2-3,8-9,19H2,1H3;1H/b14-10+;.
What are the key properties of 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 391.84 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(4-fluorophenyl)-1-(5-methyltetrazol-1-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120855001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).