5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride

C16H22ClN3OS — CID 6603472

IUPAC5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride
SMILESCl.NCCCCCc1nnc(SC/C=C/c2ccccc2)o1
InChIInChI=1S/C16H21N3OS.ClH/c17-12-6-2-5-11-15-18-19-16(20-15)21-13-7-10-14-8-3-1-4-9-14;/h1,3-4,7-10H,2,5-6,11-13,17H2;1H/b10-7+;
InChIKeyOULRNRNXSNSERG-HCUGZAAXSA-N
MW339.89 g/mol
LogP3.97
Rot. Bonds9

About 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride

5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride (PubChem CID 6603472) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride
PubChem CID6603472
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride
SMILESCl.NCCCCCc1nnc(SC/C=C/c2ccccc2)o1
InChIInChI=1S/C16H21N3OS.ClH/c17-12-6-2-5-11-15-18-19-16(20-15)21-13-7-10-14-8-3-1-4-9-14;/h1,3-4,7-10H,2,5-6,11-13,17H2;1H/b10-7+;
InChIKeyOULRNRNXSNSERG-HCUGZAAXSA-N
XLogP3.97
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride?
The IUPAC name of 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride (CID 6603472) is 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride.
What is the SMILES notation for 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride?
The canonical SMILES for 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride is Cl.NCCCCCc1nnc(SC/C=C/c2ccccc2)o1.
What is the InChIKey of 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride?
The InChIKey is OULRNRNXSNSERG-HCUGZAAXSA-N. The full InChI is InChI=1S/C16H21N3OS.ClH/c17-12-6-2-5-11-15-18-19-16(20-15)21-13-7-10-14-8-3-1-4-9-14;/h1,3-4,7-10H,2,5-6,11-13,17H2;1H/b10-7+;.
What are the key properties of 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride?
5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 6603472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).