S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate

C30H49N3O3S2 — CID 169263597

About S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate

S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate (PubChem CID 169263597) has the molecular formula C30H49N3O3S2 and a molecular weight of 563.87 g/mol. Its IUPAC name is S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate.

Molecular Properties

• Compound Name: S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate
• PubChem CID: 169263597
• Molecular Formula: C30H49N3O3S2
• Molecular Weight: 563.87 g/mol
• Exact Mass: 563.32
• IUPAC Name: S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate
• SMILES: CC.CC(C)CC1(Nc2ccc(-c3cnc(C4CCCCC4)s3)c(SN)c2)COC1.CCC(=O)OC(C)C
• InChI: InChI=1S/C22H31N3OS2.C6H12O2.C2H6/c1-15(2)11-22(13-26-14-22)25-17-8-9-18(19(10-17)28-23)20-12-24-21(27-20)16-6-4-3-5-7-16;1-4-6(7)8-5(2)3;1-2/h8-10,12,15-16,25H,3-7,11,13-14,23H2,1-2H3;5H,4H2,1-3H3;1-2H3
• InChIKey: WSKHMXBAAAQIDH-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.87
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate?

The IUPAC name of S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate (CID 169263597) is S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate.

What is the SMILES notation for S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate?

The canonical SMILES for S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate is CC.CC(C)CC1(Nc2ccc(-c3cnc(C4CCCCC4)s3)c(SN)c2)COC1.CCC(=O)OC(C)C.

What is the InChIKey of S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate?

The InChIKey is WSKHMXBAAAQIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS2.C6H12O2.C2H6/c1-15(2)11-22(13-26-14-22)25-17-8-9-18(19(10-17)28-23)20-12-24-21(27-20)16-6-4-3-5-7-16;1-4-6(7)8-5(2)3;1-2/h8-10,12,15-16,25H,3-7,11,13-14,23H2,1-2H3;5H,4H2,1-3H3;1-2H3.

What are the key properties of S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate?

S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate has a molecular weight of 563.87 g/mol, XLogP of 8.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[3-(2-methylpropyl)oxetan-3-yl]amino]phenyl]thiohydroxylamine;ethane;propan-2-yl propanoate is sourced from PubChem (CID 169263597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).