(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone

C33H40Cl2N4O2S — CID 170962270

IUPAC(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCSc1ccccc1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)cc(Cl)c3)CC2)CC1
InChIInChI=1S/C33H40Cl2N4O2S/c1-42-31-5-3-2-4-25(31)22-38-14-16-39(17-15-38)33(41)32(36)23-8-11-37(12-9-23)13-10-24-18-27(34)6-7-30(24)26-19-28(35)21-29(40)20-26/h2-7,18-21,23,32,40H,8-17,22,36H2,1H3/t32-/m1/s1
InChIKeyJGYNZWHMWOSJQL-JGCGQSQUSA-N
MW627.68 g/mol
LogP6.01
Rot. Bonds9

About (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone

(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 170962270) has the molecular formula C33H40Cl2N4O2S and a molecular weight of 627.68 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]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-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID170962270
Molecular FormulaC33H40Cl2N4O2S
Molecular Weight627.68 g/mol
Exact Mass626.22
IUPAC Name(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCSc1ccccc1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)cc(Cl)c3)CC2)CC1
InChIInChI=1S/C33H40Cl2N4O2S/c1-42-31-5-3-2-4-25(31)22-38-14-16-39(17-15-38)33(41)32(36)23-8-11-37(12-9-23)13-10-24-18-27(34)6-7-30(24)26-19-28(35)21-29(40)20-26/h2-7,18-21,23,32,40H,8-17,22,36H2,1H3/t32-/m1/s1
InChIKeyJGYNZWHMWOSJQL-JGCGQSQUSA-N
XLogP6.01
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 174207567
2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 174206463
(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
2-amino-2-[1-[2-[5-chloro-2-(2-fluoro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 174209225
2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 174211011
(2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone
CID 176882478
(2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882472
2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 174206791
(2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882422
(2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
CID 174212255
2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone
CID 174213041
2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
CID 174207028

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]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-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone (CID 170962270) is (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]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-(3-chloro-5-hydroxyphenyl)phenyl]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-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone is CSc1ccccc1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cc(O)cc(Cl)c3)CC2)CC1.
What is the InChIKey of (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is JGYNZWHMWOSJQL-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H40Cl2N4O2S/c1-42-31-5-3-2-4-25(31)22-38-14-16-39(17-15-38)33(41)32(36)23-8-11-37(12-9-23)13-10-24-18-27(34)6-7-30(24)26-19-28(35)21-29(40)20-26/h2-7,18-21,23,32,40H,8-17,22,36H2,1H3/t32-/m1/s1.
What are the key properties of (2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone?
(2R)-2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 627.68 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 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-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 170962270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).