N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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

C96H116N18O13S2 — CID 158951891

About N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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

N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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 (PubChem CID 158951891) has the molecular formula C96H116N18O13S2 and a molecular weight of 1794.23 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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
• PubChem CID: 158951891
• Molecular Formula: C96H116N18O13S2
• Molecular Weight: 1794.23 g/mol
• Exact Mass: 1792.84
• IUPAC Name: N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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
• SMILES: Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4noc5ccc(C)cc45)C3)CC2)cc1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5nccs5)CC4)C3)c2c1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(c5ccc6c(c5)OCO6)CC4)C3)c2c1
• InChI: InChI=1S/C26H30N4O4.C26H32N4O3.2C22H27N5O3S/c1-16-2-8-22-21(10-16)26(29-34-22)27-12-25(31)28-19-13-30(14-19)20-6-3-17(4-7-20)18-5-9-23-24(11-18)33-15-32-23;1-17-3-6-19(7-4-17)26(32)11-9-21(10-12-26)30-15-20(16-30)28-24(31)14-27-25-22-13-18(2)5-8-23(22)33-29-25;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;1-14-2-3-18-17(10-14)20(26-30-18)24-11-19(28)25-15-12-27(13-15)16-4-6-22(29,7-5-16)21-23-8-9-31-21/h2,5,8-11,17,19-20H,3-4,6-7,12-15H2,1H3,(H,27,29)(H,28,31);3-8,13,20-21,32H,9-12,14-16H2,1-2H3,(H,27,29)(H,28,31);2-3,8-9,13,15-16,29H,4-7,10-12H2,1H3,(H,24,26)(H,25,28);2-3,8-10,15-16,29H,4-7,11-13H2,1H3,(H,24,26)(H,25,28)
• InChIKey: JLNNODBJZNFJIQ-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 386.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.23
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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?

The IUPAC name of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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 (CID 158951891) is N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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.

What is the SMILES notation for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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?

The canonical SMILES for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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 is Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4noc5ccc(C)cc45)C3)CC2)cc1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5cncs5)CC4)C3)c2c1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(O)(c5nccs5)CC4)C3)c2c1.Cc1ccc2onc(NCC(=O)NC3CN(C4CCC(c5ccc6c(c5)OCO6)CC4)C3)c2c1.

What is the InChIKey of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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?

The InChIKey is JLNNODBJZNFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4.C26H32N4O3.2C22H27N5O3S/c1-16-2-8-22-21(10-16)26(29-34-22)27-12-25(31)28-19-13-30(14-19)20-6-3-17(4-7-20)18-5-9-23-24(11-18)33-15-32-23;1-17-3-6-19(7-4-17)26(32)11-9-21(10-12-26)30-15-20(16-30)28-24(31)14-27-25-22-13-18(2)5-8-23(22)33-29-25;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;1-14-2-3-18-17(10-14)20(26-30-18)24-11-19(28)25-15-12-27(13-15)16-4-6-22(29,7-5-16)21-23-8-9-31-21/h2,5,8-11,17,19-20H,3-4,6-7,12-15H2,1H3,(H,27,29)(H,28,31);3-8,13,20-21,32H,9-12,14-16H2,1-2H3,(H,27,29)(H,28,31);2-3,8-9,13,15-16,29H,4-7,10-12H2,1H3,(H,24,26)(H,25,28);2-3,8-10,15-16,29H,4-7,11-13H2,1H3,(H,24,26)(H,25,28).

What are the key properties of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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?

N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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 has a molecular weight of 1794.23 g/mol, XLogP of 12.56, 24 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]-2-[(5-methyl-1,2-benzoxazol-3-yl)amino]acetamide;N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]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 is sourced from PubChem (CID 158951891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).