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

C14H17Cl2N3OS — CID 936283

IUPAC(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H17Cl2N3OS/c1-8(2)5-12(17)13-18-19-14(20-13)21-7-9-3-4-10(15)11(16)6-9/h3-4,6,8,12H,5,7,17H2,1-2H3/t12-/m0/s1
InChIKeyCEEIYBLGAPYOQV-LBPRGKRZSA-N
MW346.28 g/mol
LogP4.71
Rot. Bonds6

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

(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine (PubChem CID 936283) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
PubChem CID936283
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC Name(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H17Cl2N3OS/c1-8(2)5-12(17)13-18-19-14(20-13)21-7-9-3-4-10(15)11(16)6-9/h3-4,6,8,12H,5,7,17H2,1-2H3/t12-/m0/s1
InChIKeyCEEIYBLGAPYOQV-LBPRGKRZSA-N
XLogP4.71
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 9079118
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
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]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994589
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
[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium
CID 4918840
(1R,2S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 41201772
tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92508634
1-(3,4-dichlorophenyl)-3-methylbutan-1-amine
CID 43344490
(1R)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 42587067

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine (CID 936283) is (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine is CC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
The InChIKey is CEEIYBLGAPYOQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS/c1-8(2)5-12(17)13-18-19-14(20-13)21-7-9-3-4-10(15)11(16)6-9/h3-4,6,8,12H,5,7,17H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine?
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine has a molecular weight of 346.28 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 936283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).