tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate

C24H36N4O3S — CID 142148139

IUPACtert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CNSc2ccccn2)no1
InChIInChI=1S/C24H36N4O3S/c1-24(2,3)30-22(29)16-19(13-9-12-18-10-5-4-6-11-18)23-27-20(28-31-23)17-26-32-21-14-7-8-15-25-21/h7-8,14-15,18-19,26H,4-6,9-13,16-17H2,1-3H3/t19-/m1/s1
InChIKeyNJJGMWUFVWWXPD-LJQANCHMSA-N
MW460.64 g/mol
LogP5.83
Rot. Bonds11

About tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 142148139) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID142148139
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Nametert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CNSc2ccccn2)no1
InChIInChI=1S/C24H36N4O3S/c1-24(2,3)30-22(29)16-19(13-9-12-18-10-5-4-6-11-18)23-27-20(28-31-23)17-26-32-21-14-7-8-15-25-21/h7-8,14-15,18-19,26H,4-6,9-13,16-17H2,1-3H3/t19-/m1/s1
InChIKeyNJJGMWUFVWWXPD-LJQANCHMSA-N
XLogP5.83
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 142148139) is tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CNSc2ccccn2)no1.
What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is NJJGMWUFVWWXPD-LJQANCHMSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-24(2,3)30-22(29)16-19(13-9-12-18-10-5-4-6-11-18)23-27-20(28-31-23)17-26-32-21-14-7-8-15-25-21/h7-8,14-15,18-19,26H,4-6,9-13,16-17H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 460.64 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 142148139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).