N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline

C16H23N3OS — CID 65137269

IUPACN-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
SMILESCCC(C)SCc1noc(CCNc2ccccc2C)n1
InChIInChI=1S/C16H23N3OS/c1-4-13(3)21-11-15-18-16(20-19-15)9-10-17-14-8-6-5-7-12(14)2/h5-8,13,17H,4,9-11H2,1-3H3
InChIKeyDTXHKODNHNEKKB-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.06
Rot. Bonds8

About N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline

N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline (PubChem CID 65137269) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline.

Molecular Properties

Compound NameN-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
PubChem CID65137269
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
SMILESCCC(C)SCc1noc(CCNc2ccccc2C)n1
InChIInChI=1S/C16H23N3OS/c1-4-13(3)21-11-15-18-16(20-19-15)9-10-17-14-8-6-5-7-12(14)2/h5-8,13,17H,4,9-11H2,1-3H3
InChIKeyDTXHKODNHNEKKB-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 65130527
N-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylaniline
CID 78953796
2-[5-[2-(2-methylanilino)ethyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827059
N-[2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylaniline
CID 63719237
N-(2-butan-2-ylsulfanylethyl)-2-methylaniline
CID 62577344
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65141558
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65137052
N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline
CID 65137156
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 65140997
N-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylaniline
CID 64981815
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline?
The IUPAC name of N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline (CID 65137269) is N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline.
What is the SMILES notation for N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline?
The canonical SMILES for N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline is CCC(C)SCc1noc(CCNc2ccccc2C)n1.
What is the InChIKey of N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline?
The InChIKey is DTXHKODNHNEKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-13(3)21-11-15-18-16(20-19-15)9-10-17-14-8-6-5-7-12(14)2/h5-8,13,17H,4,9-11H2,1-3H3.
What are the key properties of N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline?
N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline has a molecular weight of 305.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline is sourced from PubChem (CID 65137269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).