1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone

C34H37N3O4S — CID 67723633

IUPAC1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone
SMILESCOc1sc(C)nc1C=Cc1ccccc1OCC(O)CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H37N3O4S/c1-25-35-30(34(40-2)42-25)18-17-26-11-9-10-16-31(26)41-24-29(38)23-36-19-21-37(22-20-36)33(39)32(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-18,29,32,38H,19-24H2,1-2H3
InChIKeyZQSXYYFKLCZNPL-UHFFFAOYSA-N
MW583.75 g/mol
LogP5.35
Rot. Bonds11

About 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone

1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone (PubChem CID 67723633) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone
PubChem CID67723633
Molecular FormulaC34H37N3O4S
Molecular Weight583.75 g/mol
Exact Mass583.25
IUPAC Name1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone
SMILESCOc1sc(C)nc1C=Cc1ccccc1OCC(O)CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H37N3O4S/c1-25-35-30(34(40-2)42-25)18-17-26-11-9-10-16-31(26)41-24-29(38)23-36-19-21-37(22-20-36)33(39)32(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-18,29,32,38H,19-24H2,1-2H3
InChIKeyZQSXYYFKLCZNPL-UHFFFAOYSA-N
XLogP5.35
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone with MolForge

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Related Compounds

2-cyclohexyl-1-[4-[2-hydroxy-3-[2-[2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2-phenylethanone
CID 67723851
1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(E)-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenyl]phenoxy]propan-2-ol
CID 19958844
1-[4-[(2R)-3-chloro-2-hydroxypropyl]piperazin-1-yl]-2,2-diphenylethanone
CID 139637301
1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(Z)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
CID 70279925
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
1-[2-[2-(2-methoxy-5-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propan-2-ol
CID 67757473
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-N-(4-methylphenyl)benzamide
CID 72705144
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one
CID 119881232
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428
N-(2,6-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone (CID 67723633) is 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone is COc1sc(C)nc1C=Cc1ccccc1OCC(O)CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone?
The InChIKey is ZQSXYYFKLCZNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-25-35-30(34(40-2)42-25)18-17-26-11-9-10-16-31(26)41-24-29(38)23-36-19-21-37(22-20-36)33(39)32(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-18,29,32,38H,19-24H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone?
1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone has a molecular weight of 583.75 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[2-[2-(5-methoxy-2-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 67723633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).