1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride

C14H18Cl3N3OS — CID 16957782

IUPAC1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CC(N)c1nnc(SCc2c(Cl)cccc2Cl)o1.Cl
InChIInChI=1S/C14H17Cl2N3OS.ClH/c1-8(2)6-12(17)13-18-19-14(20-13)21-7-9-10(15)4-3-5-11(9)16;/h3-5,8,12H,6-7,17H2,1-2H3;1H
InChIKeyQQXRZINWGDHXTR-UHFFFAOYSA-N
MW382.74 g/mol
LogP5.14
Rot. Bonds6

About 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride

1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 16957782) has the molecular formula C14H18Cl3N3OS and a molecular weight of 382.74 g/mol. Its IUPAC name is 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
PubChem CID16957782
Molecular FormulaC14H18Cl3N3OS
Molecular Weight382.74 g/mol
Exact Mass381.02
IUPAC Name1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CC(N)c1nnc(SCc2c(Cl)cccc2Cl)o1.Cl
InChIInChI=1S/C14H17Cl2N3OS.ClH/c1-8(2)6-12(17)13-18-19-14(20-13)21-7-9-10(15)4-3-5-11(9)16;/h3-5,8,12H,6-7,17H2,1-2H3;1H
InChIKeyQQXRZINWGDHXTR-UHFFFAOYSA-N
XLogP5.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.74
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 3464937
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 936283
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine;hydrochloride
CID 16876446
(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 937082
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3256534
2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone;hydrochloride
CID 22694254
5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
CID 52994458
2-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 936397
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 663074
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163331704
2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3563031

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride (CID 16957782) is 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride is CC(C)CC(N)c1nnc(SCc2c(Cl)cccc2Cl)o1.Cl.
What is the InChIKey of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is QQXRZINWGDHXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS.ClH/c1-8(2)6-12(17)13-18-19-14(20-13)21-7-9-10(15)4-3-5-11(9)16;/h3-5,8,12H,6-7,17H2,1-2H3;1H.
What are the key properties of 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride?
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 382.74 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 16957782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).