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

C14H18ClN3OS — CID 3464937

IUPAC1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C14H18ClN3OS/c1-9(2)7-12(16)13-17-18-14(19-13)20-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8,16H2,1-2H3
InChIKeyAIXYHMBYCOEBGB-UHFFFAOYSA-N
MW311.84 g/mol
LogP4.06
Rot. Bonds6

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

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine (PubChem CID 3464937) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
PubChem CID3464937
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C14H18ClN3OS/c1-9(2)7-12(16)13-17-18-14(19-13)20-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8,16H2,1-2H3
InChIKeyAIXYHMBYCOEBGB-UHFFFAOYSA-N
XLogP4.06
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
CID 16957782
(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 937082
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 936283
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163331704
[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 6956006
1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 3793514
2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3563031
[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663339
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
CID 16876446
2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride
CID 22694254
2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 936397

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine (CID 3464937) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine is CC(C)CC(N)c1nnc(SCc2ccccc2Cl)o1.
What is the InChIKey of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
The InChIKey is AIXYHMBYCOEBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-9(2)7-12(16)13-17-18-14(19-13)20-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8,16H2,1-2H3.
What are the key properties of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine has a molecular weight of 311.84 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 3464937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).