2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine

C15H20ClN3OS — CID 115430621

IUPAC2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C15H20ClN3OS/c1-3-15(4-2,10-17)14-18-13(19-20-14)9-21-12-8-6-5-7-11(12)16/h5-8H,3-4,9-10,17H2,1-2H3
InChIKeyNOTXBXZAJWPKIR-UHFFFAOYSA-N
MW325.87 g/mol
LogP4.03
Rot. Bonds7

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

2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine (PubChem CID 115430621) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
PubChem CID115430621
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C15H20ClN3OS/c1-3-15(4-2,10-17)14-18-13(19-20-14)9-21-12-8-6-5-7-11(12)16/h5-8H,3-4,9-10,17H2,1-2H3
InChIKeyNOTXBXZAJWPKIR-UHFFFAOYSA-N
XLogP4.03
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine
CID 112746613
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine
CID 115430500
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430577
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66153347
2-ethyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 113308673
2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464180
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085218
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-chloroaniline
CID 43304518
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 66154503
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66094435
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 66154272

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The IUPAC name of 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine (CID 115430621) is 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The canonical SMILES for 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine is CCC(CC)(CN)c1nc(CSc2ccccc2Cl)no1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The InChIKey is NOTXBXZAJWPKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-3-15(4-2,10-17)14-18-13(19-20-14)9-21-12-8-6-5-7-11(12)16/h5-8H,3-4,9-10,17H2,1-2H3.
What are the key properties of 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine has a molecular weight of 325.87 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine is sourced from PubChem (CID 115430621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).