5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine

C18H18N4OS — CID 45230227

IUPAC5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine
SMILESc1ccc(Cc2noc(-c3ccc(NC4CCSC4)nc3)n2)cc1
InChIInChI=1S/C18H18N4OS/c1-2-4-13(5-3-1)10-17-21-18(23-22-17)14-6-7-16(19-11-14)20-15-8-9-24-12-15/h1-7,11,15H,8-10,12H2,(H,19,20)
InChIKeyVFFQXYHEGBBLRE-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.64
Rot. Bonds5

About 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine

5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine (PubChem CID 45230227) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine
PubChem CID45230227
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine
SMILESc1ccc(Cc2noc(-c3ccc(NC4CCSC4)nc3)n2)cc1
InChIInChI=1S/C18H18N4OS/c1-2-4-13(5-3-1)10-17-21-18(23-22-17)14-6-7-16(19-11-14)20-15-8-9-24-12-15/h1-7,11,15H,8-10,12H2,(H,19,20)
InChIKeyVFFQXYHEGBBLRE-UHFFFAOYSA-N
XLogP3.64
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[(2S)-oxan-2-yl]methyl]pyridin-2-amine
CID 42591956
5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine
CID 95730203
N-[(3S)-oxan-3-yl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 95895754
5-chloro-N-(thiolan-3-yl)pyridin-2-amine
CID 103705049
5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 28809507
3-benzyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 3359504
3-benzyl-5-[6-[3-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 45207093
N-(oxan-2-ylmethyl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 45196290
N-[[(2S)-oxan-2-yl]methyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 25385689
5-methylsulfanyl-N-(thiolan-3-yl)pyridin-2-amine
CID 115921464
N-hydroxy-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 135358206
5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-4-yl)pyridin-2-amine
CID 45216823

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine?
The IUPAC name of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine (CID 45230227) is 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine.
What is the SMILES notation for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine?
The canonical SMILES for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine is c1ccc(Cc2noc(-c3ccc(NC4CCSC4)nc3)n2)cc1.
What is the InChIKey of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine?
The InChIKey is VFFQXYHEGBBLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-4-13(5-3-1)10-17-21-18(23-22-17)14-6-7-16(19-11-14)20-15-8-9-24-12-15/h1-7,11,15H,8-10,12H2,(H,19,20).
What are the key properties of 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine?
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine has a molecular weight of 338.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine is sourced from PubChem (CID 45230227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).