1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea

C25H40ClN3O4S — CID 58215048

About 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea

1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea (PubChem CID 58215048) has the molecular formula C25H40ClN3O4S and a molecular weight of 514.13 g/mol. Its IUPAC name is 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea
• PubChem CID: 58215048
• Molecular Formula: C25H40ClN3O4S
• Molecular Weight: 514.13 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea
• SMILES: CSCOC(C)(C)CNC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
• InChI: InChI=1S/C25H40ClN3O4S/c1-17(2)20(28-22(31)27-14-24(5,6)33-16-34-7)21(30)29-13-12-25(32,23(3,4)15-29)18-8-10-19(26)11-9-18/h8-11,17,20,32H,12-16H2,1-7H3,(H2,27,28,31)/t20-,25+/m1/s1
• InChIKey: RKMHBPXLQKASPD-NLFFAJNJSA-N
• XLogP: 4.23
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.13
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea?

The IUPAC name of 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea (CID 58215048) is 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea.

What is the SMILES notation for 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea?

The canonical SMILES for 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea is CSCOC(C)(C)CNC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C.

What is the InChIKey of 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea?

The InChIKey is RKMHBPXLQKASPD-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H40ClN3O4S/c1-17(2)20(28-22(31)27-14-24(5,6)33-16-34-7)21(30)29-13-12-25(32,23(3,4)15-29)18-8-10-19(26)11-9-18/h8-11,17,20,32H,12-16H2,1-7H3,(H2,27,28,31)/t20-,25+/m1/s1.

What are the key properties of 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea?

1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea has a molecular weight of 514.13 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[2-methyl-2-(methylsulfanylmethoxy)propyl]urea is sourced from PubChem (CID 58215048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).