N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide

C₆₉H₉₉N₁₃O₈SSi — CID 160516806

About N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide

N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide (PubChem CID 160516806) has the molecular formula C₆₉H₉₉N₁₃O₈SSi and a molecular weight of 1298.79 g/mol. Its IUPAC name is N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide
• PubChem CID: 160516806
• Molecular Formula: C₆₉H₉₉N₁₃O₈SSi
• Molecular Weight: 1298.79 g/mol
• Exact Mass: 1297.72
• IUPAC Name: N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide
• SMILES: Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(C(C)C)CC4)C3)c2c1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O[Si](C)(C)C(C)(C)C)CC4)C3)c2c1
• InChI: InChI=1S/C25H40N4O3Si.C22H27N5O3S.C22H32N4O2/c1-17-7-12-22-21(13-17)24(28-31-22)26-14-23(30)27-18-15-29(16-18)19-8-10-20(11-9-19)32-33(5,6)25(2,3)4;1-14-2-3-18-17(8-14)21(26-30-18)24-10-20(28)25-15-11-27(12-15)16-4-6-22(29,7-5-16)19-9-23-13-31-19;1-14(2)16-5-7-18(8-6-16)26-12-17(13-26)24-21(27)11-23-22-19-10-15(3)4-9-20(19)28-25-22/h7,12-13,18-20H,8-11,14-16H2,1-6H3,(H,26,28)(H,27,30);2-3,8-9,13,15-16,29H,4-7,10-12H2,1H3,(H,24,26)(H,25,28);4,9-10,14,16-18H,5-8,11-13H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: QTTMODRZTSVVJQ-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 253.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1298.79
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide?

The IUPAC name of N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide (CID 160516806) is N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide.

What is the SMILES notation for N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide?

The canonical SMILES for N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide is Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(C(C)C)CC4)C3)c2c1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O[Si](C)(C)C(C)(C)C)CC4)C3)c2c1.

What is the InChIKey of N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide?

The InChIKey is QTTMODRZTSVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3Si.C22H27N5O3S.C22H32N4O2/c1-17-7-12-22-21(13-17)24(28-31-22)26-14-23(30)27-18-15-29(16-18)19-8-10-20(11-9-19)32-33(5,6)25(2,3)4;1-14-2-3-18-17(8-14)21(26-30-18)24-10-20(28)25-15-11-27(12-15)16-4-6-22(29,7-5-16)19-9-23-13-31-19;1-14(2)16-5-7-18(8-6-16)26-12-17(13-26)24-21(27)11-23-22-19-10-15(3)4-9-20(19)28-25-22/h7,12-13,18-20H,8-11,14-16H2,1-6H3,(H,26,28)(H,27,30);2-3,8-9,13,15-16,29H,4-7,10-12H2,1H3,(H,24,26)(H,25,28);4,9-10,14,16-18H,5-8,11-13H2,1-3H3,(H,23,25)(H,24,27).

What are the key properties of N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide?

N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide has a molecular weight of 1298.79 g/mol, XLogP of 10.88, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;2-[(5-methyl-1,2-benzoxazol-3-yl)amino]-N-[1-(4-propan-2-ylcyclohexyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 160516806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160516806 — identifiers, structure, computed properties (public domain)

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