N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine

C18H24ClN3OS — CID 56509111

IUPACN-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
SMILESCc1nc(C2(NCCCSc3ccccc3Cl)CCCCC2)no1
InChIInChI=1S/C18H24ClN3OS/c1-14-21-17(22-23-14)18(10-5-2-6-11-18)20-12-7-13-24-16-9-4-3-8-15(16)19/h3-4,8-9,20H,2,5-7,10-13H2,1H3
InChIKeyJYOLCWWSWVYKLC-UHFFFAOYSA-N
MW365.93 g/mol
LogP4.96
Rot. Bonds7

About N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine

N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine (PubChem CID 56509111) has the molecular formula C18H24ClN3OS and a molecular weight of 365.93 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
PubChem CID56509111
Molecular FormulaC18H24ClN3OS
Molecular Weight365.93 g/mol
Exact Mass365.13
IUPAC NameN-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
SMILESCc1nc(C2(NCCCSc3ccccc3Cl)CCCCC2)no1
InChIInChI=1S/C18H24ClN3OS/c1-14-21-17(22-23-14)18(10-5-2-6-11-18)20-12-7-13-24-16-9-4-3-8-15(16)19/h3-4,8-9,20H,2,5-7,10-13H2,1H3
InChIKeyJYOLCWWSWVYKLC-UHFFFAOYSA-N
XLogP4.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 54.96
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 N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine?
The IUPAC name of N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine (CID 56509111) is N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine.
What is the SMILES notation for N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine?
The canonical SMILES for N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine is Cc1nc(C2(NCCCSc3ccccc3Cl)CCCCC2)no1.
What is the InChIKey of N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine?
The InChIKey is JYOLCWWSWVYKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3OS/c1-14-21-17(22-23-14)18(10-5-2-6-11-18)20-12-7-13-24-16-9-4-3-8-15(16)19/h3-4,8-9,20H,2,5-7,10-13H2,1H3.
What are the key properties of N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine?
N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine has a molecular weight of 365.93 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)sulfanylpropyl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine is sourced from PubChem (CID 56509111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).