(2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone

C33H41ClN4O2S — CID 177236812

About (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone

(2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 177236812) has the molecular formula C33H41ClN4O2S and a molecular weight of 593.24 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 177236812
• Molecular Formula: C33H41ClN4O2S
• Molecular Weight: 593.24 g/mol
• Exact Mass: 592.26
• IUPAC Name: (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
• SMILES: CSc1ccccc1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3Oc3ccccc3)CC2)CC1
• InChI: InChI=1S/C33H41ClN4O2S/c1-41-31-10-6-5-7-27(31)24-37-19-21-38(22-20-37)33(39)32(35)25-13-16-36(17-14-25)18-15-26-23-28(34)11-12-30(26)40-29-8-3-2-4-9-29/h2-12,23,25,32H,13-22,24,35H2,1H3/t32-/m1/s1
• InChIKey: YQCLUXJNIHDVCX-JGCGQSQUSA-N
• XLogP: 5.78
• TPSA: 62.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.24
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone (CID 177236812) is (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone is CSc1ccccc1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3Oc3ccccc3)CC2)CC1.

What is the InChIKey of (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?

The InChIKey is YQCLUXJNIHDVCX-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H41ClN4O2S/c1-41-31-10-6-5-7-27(31)24-37-19-21-38(22-20-37)33(39)32(35)25-13-16-36(17-14-25)18-15-26-23-28(34)11-12-30(26)40-29-8-3-2-4-9-29/h2-12,23,25,32H,13-22,24,35H2,1H3/t32-/m1/s1.

What are the key properties of (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?

(2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 593.24 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-[1-[2-(5-chloro-2-phenoxyphenyl)ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 177236812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).