(1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide

C26H33FN4O2S — CID 166839636

About (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide

(1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide (PubChem CID 166839636) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide
• PubChem CID: 166839636
• Molecular Formula: C26H33FN4O2S
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.23
• IUPAC Name: (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide
• SMILES: CC(C)(C)c1nc([C@@H]2CC[C@H](F)C[C@H]2C(=O)NCC#N)c(-c2ccc(N3CCSCC3)cc2)o1
• InChI: InChI=1S/C26H33FN4O2S/c1-26(2,3)25-30-22(20-9-6-18(27)16-21(20)24(32)29-11-10-28)23(33-25)17-4-7-19(8-5-17)31-12-14-34-15-13-31/h4-5,7-8,18,20-21H,6,9,11-16H2,1-3H3,(H,29,32)/t18-,20+,21+/m0/s1
• InChIKey: ALZLSPGPYMBGQU-CEWLAPEOSA-N
• XLogP: 5.05
• TPSA: 82.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide?

The IUPAC name of (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide (CID 166839636) is (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide.

What is the SMILES notation for (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide?

The canonical SMILES for (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide is CC(C)(C)c1nc([C@@H]2CC[C@H](F)C[C@H]2C(=O)NCC#N)c(-c2ccc(N3CCSCC3)cc2)o1.

What is the InChIKey of (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide?

The InChIKey is ALZLSPGPYMBGQU-CEWLAPEOSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c1-26(2,3)25-30-22(20-9-6-18(27)16-21(20)24(32)29-11-10-28)23(33-25)17-4-7-19(8-5-17)31-12-14-34-15-13-31/h4-5,7-8,18,20-21H,6,9,11-16H2,1-3H3,(H,29,32)/t18-,20+,21+/m0/s1.

What are the key properties of (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide?

(1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S)-2-[2-tert-butyl-5-(4-thiomorpholin-4-ylphenyl)-1,3-oxazol-4-yl]-N-(cyanomethyl)-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 166839636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).