[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine

C11H10N4O2S — CID 114218151

IUPAC[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CSc2nc3ccccc3o2)no1
InChIInChI=1S/C11H10N4O2S/c12-5-10-14-9(15-17-10)6-18-11-13-7-3-1-2-4-8(7)16-11/h1-4H,5-6,12H2
InChIKeyHYWGZPRZCIMMKX-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.96
Rot. Bonds4

About [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 114218151) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID114218151
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CSc2nc3ccccc3o2)no1
InChIInChI=1S/C11H10N4O2S/c12-5-10-14-9(15-17-10)6-18-11-13-7-3-1-2-4-8(7)16-11/h1-4H,5-6,12H2
InChIKeyHYWGZPRZCIMMKX-UHFFFAOYSA-N
XLogP1.96
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
CID 52557868
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50810467
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366787
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
CID 71296596
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 50810529
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide
CID 50810405
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole
CID 18135962
2-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropan-1-amine
CID 104523422
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 62467489
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 114218151) is [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(CSc2nc3ccccc3o2)no1.
What is the InChIKey of [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is HYWGZPRZCIMMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c12-5-10-14-9(15-17-10)6-18-11-13-7-3-1-2-4-8(7)16-11/h1-4H,5-6,12H2.
What are the key properties of [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 262.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 114218151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).