2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine

C12H16N4OS — CID 104743005

IUPAC2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
SMILESCC(C)(C)SCc1noc(-c2ncccc2N)n1
InChIInChI=1S/C12H16N4OS/c1-12(2,3)18-7-9-15-11(17-16-9)10-8(13)5-4-6-14-10/h4-6H,7,13H2,1-3H3
InChIKeyNDJQGOYEZJILDE-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.75
Rot. Bonds3

About 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine

2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine (PubChem CID 104743005) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
PubChem CID104743005
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
SMILESCC(C)(C)SCc1noc(-c2ncccc2N)n1
InChIInChI=1S/C12H16N4OS/c1-12(2,3)18-7-9-15-11(17-16-9)10-8(13)5-4-6-14-10/h4-6H,7,13H2,1-3H3
InChIKeyNDJQGOYEZJILDE-UHFFFAOYSA-N
XLogP2.75
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 65133735
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 113447842
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743031
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743037
2-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743029
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104742960
5-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65133456
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 65133911
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104742941
2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116741239

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine (CID 104743005) is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine.
What is the SMILES notation for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The canonical SMILES for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine is CC(C)(C)SCc1noc(-c2ncccc2N)n1.
What is the InChIKey of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The InChIKey is NDJQGOYEZJILDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-12(2,3)18-7-9-15-11(17-16-9)10-8(13)5-4-6-14-10/h4-6H,7,13H2,1-3H3.
What are the key properties of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine has a molecular weight of 264.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 104743005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).