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

C14H19Cl2N3OS — CID 16682370

IUPAC(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1.Cl
InChIInChI=1S/C14H18ClN3OS.ClH/c1-9(2)7-12(16)13-17-18-14(19-13)20-8-10-3-5-11(15)6-4-10;/h3-6,9,12H,7-8,16H2,1-2H3;1H/t12-;/m0./s1
InChIKeyLRBJHYMPRHZIKC-YDALLXLXSA-N
MW348.30 g/mol
LogP4.48
Rot. Bonds6

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

(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 16682370) has the molecular formula C14H19Cl2N3OS and a molecular weight of 348.30 g/mol. Its IUPAC name is (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
PubChem CID16682370
Molecular FormulaC14H19Cl2N3OS
Molecular Weight348.30 g/mol
Exact Mass347.06
IUPAC Name(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1.Cl
InChIInChI=1S/C14H18ClN3OS.ClH/c1-9(2)7-12(16)13-17-18-14(19-13)20-8-10-3-5-11(15)6-4-10;/h3-6,9,12H,7-8,16H2,1-2H3;1H/t12-;/m0./s1
InChIKeyLRBJHYMPRHZIKC-YDALLXLXSA-N
XLogP4.48
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride with MolForge

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Related Compounds

2-[5-((R)-1-Amino-3-methyl-butyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-chloro-phenyl)-ethanone
CID 9551708
(1S)-1-{5-[(2,4-dichlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-3-methylbutan-1-amine
CID 937082
2-({5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-1-(4-chlorophenyl)ethanone
CID 1964897
(S)-2-((4-chlorobenzyl)thio)-5-(pyrrolidin-2-yl)-1,3,4-oxadiazole hydrochloride
CID 6602740
(S)-2-((3-chlorobenzyl)thio)-5-(pyrrolidin-2-yl)-1,3,4-oxadiazole hydrochloride
CID 6602816
(S)-1-(5-((4-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylpropan-1-amine hydrochloride
CID 6603410
5-(5-((3-Chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentan-1-amine hydrochloride
CID 6603411
(S)-1-(5-((2,4-dichlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethanamine hydrochloride
CID 6603429
5-(5-((2-Chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentan-1-amine hydrochloride
CID 6603621
1-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-YL)-2-phenyl-ethylamine hydrochloride
CID 9549629
(S)-1-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-2-phenyl-ethylamine
CID 9551674
2-[5-((S)-1-Amino-2-methyl-butyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-chloro-phenyl)-ethanone
CID 9551679

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride (CID 16682370) is (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride is CC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1.Cl.
What is the InChIKey of (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is LRBJHYMPRHZIKC-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18ClN3OS.ClH/c1-9(2)7-12(16)13-17-18-14(19-13)20-8-10-3-5-11(15)6-4-10;/h3-6,9,12H,7-8,16H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride?
(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 348.30 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 16682370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).