N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

C16H23N3OS — CID 66088002

IUPACN-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)CCc1nc(CSc2cccc(C)c2)no1
InChIInChI=1S/C16H23N3OS/c1-4-17-13(3)8-9-16-18-15(19-20-16)11-21-14-7-5-6-12(2)10-14/h5-7,10,13,17H,4,8-9,11H2,1-3H3
InChIKeyWRNLPECLLBXZJO-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.60
Rot. Bonds8

About N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 66088002) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID66088002
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)CCc1nc(CSc2cccc(C)c2)no1
InChIInChI=1S/C16H23N3OS/c1-4-17-13(3)8-9-16-18-15(19-20-16)11-21-14-7-5-6-12(2)10-14/h5-7,10,13,17H,4,8-9,11H2,1-3H3
InChIKeyWRNLPECLLBXZJO-UHFFFAOYSA-N
XLogP3.60
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111957
N-ethyl-4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066526
5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642
2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66111371
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66087033
N-ethyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66066337
N-ethyl-1-[3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]ethanamine
CID 64665074
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
N-ethyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64665076
5-chloro-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66087015
N-ethyl-5-(3-methylphenyl)sulfanylpentan-2-amine
CID 64628101

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 66088002) is N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CCNC(C)CCc1nc(CSc2cccc(C)c2)no1.
What is the InChIKey of N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is WRNLPECLLBXZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-17-13(3)8-9-16-18-15(19-20-16)11-21-14-7-5-6-12(2)10-14/h5-7,10,13,17H,4,8-9,11H2,1-3H3.
What are the key properties of N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 305.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 66088002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).