2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone

C38H45N3O2S — CID 142950530

About 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone

2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone (PubChem CID 142950530) has the molecular formula C38H45N3O2S and a molecular weight of 607.86 g/mol. Its IUPAC name is 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
• PubChem CID: 142950530
• Molecular Formula: C38H45N3O2S
• Molecular Weight: 607.86 g/mol
• Exact Mass: 607.32
• IUPAC Name: 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
• SMILES: CC1CCC(c2ccc(CN(C)c3ccc(-c4csc(CN5CCC(C(=O)CO)(c6ccccc6)CC5)n4)cc3)cc2)CC1
• InChI: InChI=1S/C38H45N3O2S/c1-28-8-12-30(13-9-28)31-14-10-29(11-15-31)24-40(2)34-18-16-32(17-19-34)35-27-44-37(39-35)25-41-22-20-38(21-23-41,36(43)26-42)33-6-4-3-5-7-33/h3-7,10-11,14-19,27-28,30,42H,8-9,12-13,20-26H2,1-2H3
• InChIKey: WACBFZOHVAKGNM-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.86
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone?

The IUPAC name of 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone (CID 142950530) is 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone.

What is the SMILES notation for 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone?

The canonical SMILES for 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone is CC1CCC(c2ccc(CN(C)c3ccc(-c4csc(CN5CCC(C(=O)CO)(c6ccccc6)CC5)n4)cc3)cc2)CC1.

What is the InChIKey of 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone?

The InChIKey is WACBFZOHVAKGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O2S/c1-28-8-12-30(13-9-28)31-14-10-29(11-15-31)24-40(2)34-18-16-32(17-19-34)35-27-44-37(39-35)25-41-22-20-38(21-23-41,36(43)26-42)33-6-4-3-5-7-33/h3-7,10-11,14-19,27-28,30,42H,8-9,12-13,20-26H2,1-2H3.

What are the key properties of 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone?

2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone has a molecular weight of 607.86 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone is sourced from PubChem (CID 142950530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).