N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline

C14H19N3OS — CID 75512994

IUPACN-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline
SMILESCCc1nc(CNc2ccccc2SC(C)C)no1
InChIInChI=1S/C14H19N3OS/c1-4-14-16-13(17-18-14)9-15-11-7-5-6-8-12(11)19-10(2)3/h5-8,10,15H,4,9H2,1-3H3
InChIKeyQASMFNZYBPQPLO-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.74
Rot. Bonds6

About N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline

N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline (PubChem CID 75512994) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline.

Molecular Properties

Compound NameN-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline
PubChem CID75512994
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline
SMILESCCc1nc(CNc2ccccc2SC(C)C)no1
InChIInChI=1S/C14H19N3OS/c1-4-14-16-13(17-18-14)9-15-11-7-5-6-8-12(11)19-10(2)3/h5-8,10,15H,4,9H2,1-3H3
InChIKeyQASMFNZYBPQPLO-UHFFFAOYSA-N
XLogP3.74
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenylaniline
CID 52702834
N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfanylaniline chloride
CID 10859075
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205518
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 75504678
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
CID 51253008
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfanylaniline;hydrochloride
CID 45260704
N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65130461
N-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79955022
2-(cyclopropylmethoxy)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoroaniline
CID 126793239
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
2-tert-butyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 113252882
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
CID 113252858

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline?
The IUPAC name of N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline (CID 75512994) is N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline.
What is the SMILES notation for N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline?
The canonical SMILES for N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline is CCc1nc(CNc2ccccc2SC(C)C)no1.
What is the InChIKey of N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline?
The InChIKey is QASMFNZYBPQPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-14-16-13(17-18-14)9-15-11-7-5-6-8-12(11)19-10(2)3/h5-8,10,15H,4,9H2,1-3H3.
What are the key properties of N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline?
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline has a molecular weight of 277.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-propan-2-ylsulfanylaniline is sourced from PubChem (CID 75512994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).