1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone

C31H33ClN4O2S — CID 98346243

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone
SMILESC[C@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H33ClN4O2S/c1-23(31-33-13-18-39-31)34(2)21-26-19-25(24-7-4-3-5-8-24)11-12-29(26)38-22-30(37)36-16-14-35(15-17-36)28-10-6-9-27(32)20-28/h3-13,18-20,23H,14-17,21-22H2,1-2H3/t23-/m1/s1
InChIKeyFWQHYDDODYZLLS-HSZRJFAPSA-N
MW561.15 g/mol
LogP6.38
Rot. Bonds9

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone (PubChem CID 98346243) has the molecular formula C31H33ClN4O2S and a molecular weight of 561.15 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone
PubChem CID98346243
Molecular FormulaC31H33ClN4O2S
Molecular Weight561.15 g/mol
Exact Mass560.20
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone
SMILESC[C@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H33ClN4O2S/c1-23(31-33-13-18-39-31)34(2)21-26-19-25(24-7-4-3-5-8-24)11-12-29(26)38-22-30(37)36-16-14-35(15-17-36)28-10-6-9-27(32)20-28/h3-13,18-20,23H,14-17,21-22H2,1-2H3/t23-/m1/s1
InChIKeyFWQHYDDODYZLLS-HSZRJFAPSA-N
XLogP6.38
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.15
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone
CID 118754687
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 71848285
2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 45228393
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 126393741
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 9348298
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]ethanone
CID 110386745
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylimidazol-1-yl)propan-1-one
CID 44594642
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 25238351
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone (CID 98346243) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone is C[C@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone?
The InChIKey is FWQHYDDODYZLLS-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33ClN4O2S/c1-23(31-33-13-18-39-31)34(2)21-26-19-25(24-7-4-3-5-8-24)11-12-29(26)38-22-30(37)36-16-14-35(15-17-36)28-10-6-9-27(32)20-28/h3-13,18-20,23H,14-17,21-22H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone has a molecular weight of 561.15 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone is sourced from PubChem (CID 98346243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).