1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C21H24ClN3OS — CID 120861473

IUPAC1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1ccc(SC(c2ccccc2)c2nc(C3(N)CCC3)no2)c(C)c1.Cl
InChIInChI=1S/C21H23N3OS.ClH/c1-14-9-10-17(15(2)13-14)26-18(16-7-4-3-5-8-16)19-23-20(24-25-19)21(22)11-6-12-21;/h3-5,7-10,13,18H,6,11-12,22H2,1-2H3;1H
InChIKeyJARSPQYGWLTSDW-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.33
Rot. Bonds5

About 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120861473) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120861473
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1ccc(SC(c2ccccc2)c2nc(C3(N)CCC3)no2)c(C)c1.Cl
InChIInChI=1S/C21H23N3OS.ClH/c1-14-9-10-17(15(2)13-14)26-18(16-7-4-3-5-8-16)19-23-20(24-25-19)21(22)11-6-12-21;/h3-5,7-10,13,18H,6,11-12,22H2,1-2H3;1H
InChIKeyJARSPQYGWLTSDW-UHFFFAOYSA-N
XLogP5.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[dimethylamino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855328
1-[5-[(4-chloro-2-methylphenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120863817
1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862814
1-[5-[diethylamino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851617
N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]propanamide
CID 120863026
1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858803
1-[5-(1-benzylsulfanyl-2-methylpropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859992
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]-(2,5-dimethylphenyl)methanone;hydrochloride
CID 120858811
1-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853877
1-[5-[(2-chloro-4-fluorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864599
1-[5-[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864388
1-[5-[1-(3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850813

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120861473) is 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1ccc(SC(c2ccccc2)c2nc(C3(N)CCC3)no2)c(C)c1.Cl.
What is the InChIKey of 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is JARSPQYGWLTSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS.ClH/c1-14-9-10-17(15(2)13-14)26-18(16-7-4-3-5-8-16)19-23-20(24-25-19)21(22)11-6-12-21;/h3-5,7-10,13,18H,6,11-12,22H2,1-2H3;1H.
What are the key properties of 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120861473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).