5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride

C14H19Cl2N3OS — CID 6603621

IUPAC5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride
SMILESCl.NCCCCCc1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C14H18ClN3OS.ClH/c15-12-7-4-3-6-11(12)10-20-14-18-17-13(19-14)8-2-1-5-9-16;/h3-4,6-7H,1-2,5,8-10,16H2;1H
InChIKeyHWXDQKYATOVJHG-UHFFFAOYSA-N
MW348.30 g/mol
LogP4.11
Rot. Bonds8

About 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride

5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride (PubChem CID 6603621) has the molecular formula C14H19Cl2N3OS and a molecular weight of 348.30 g/mol. Its IUPAC name is 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride
PubChem CID6603621
Molecular FormulaC14H19Cl2N3OS
Molecular Weight348.30 g/mol
Exact Mass347.06
IUPAC Name5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride
SMILESCl.NCCCCCc1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C14H18ClN3OS.ClH/c15-12-7-4-3-6-11(12)10-20-14-18-17-13(19-14)8-2-1-5-9-16;/h3-4,6-7H,1-2,5,8-10,16H2;1H
InChIKeyHWXDQKYATOVJHG-UHFFFAOYSA-N
XLogP4.11
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride?
The IUPAC name of 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride (CID 6603621) is 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride.
What is the SMILES notation for 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride?
The canonical SMILES for 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride is Cl.NCCCCCc1nnc(SCc2ccccc2Cl)o1.
What is the InChIKey of 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride?
The InChIKey is HWXDQKYATOVJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS.ClH/c15-12-7-4-3-6-11(12)10-20-14-18-17-13(19-14)8-2-1-5-9-16;/h3-4,6-7H,1-2,5,8-10,16H2;1H.
What are the key properties of 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride?
5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride has a molecular weight of 348.30 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 6603621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).