1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone

C25H29N3O4S — CID 46458577

IUPAC1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)COCCOc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C25H29N3O4S/c1-30-22-9-7-20(8-10-22)25-26-21(19-33-25)17-27-11-13-28(14-12-27)24(29)18-31-15-16-32-23-5-3-2-4-6-23/h2-10,19H,11-18H2,1H3
InChIKeyUDHDOCSHMPXAAK-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.56
Rot. Bonds10

About 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone

1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone (PubChem CID 46458577) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
PubChem CID46458577
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)COCCOc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C25H29N3O4S/c1-30-22-9-7-20(8-10-22)25-26-21(19-33-25)17-27-11-13-28(14-12-27)24(29)18-31-15-16-32-23-5-3-2-4-6-23/h2-10,19H,11-18H2,1H3
InChIKeyUDHDOCSHMPXAAK-UHFFFAOYSA-N
XLogP3.56
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
2-(3-methylphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463181
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55689789
2-(2-methylphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463139
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 55824722
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 95352392
4-amino-3-methoxy-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 120595004
(3-methoxy-4-methylphenyl)-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 46577232
benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 24653471

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The IUPAC name of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone (CID 46458577) is 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone.
What is the SMILES notation for 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The canonical SMILES for 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone is COc1ccc(-c2nc(CN3CCN(C(=O)COCCOc4ccccc4)CC3)cs2)cc1.
What is the InChIKey of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The InChIKey is UDHDOCSHMPXAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-30-22-9-7-20(8-10-22)25-26-21(19-33-25)17-27-11-13-28(14-12-27)24(29)18-31-15-16-32-23-5-3-2-4-6-23/h2-10,19H,11-18H2,1H3.
What are the key properties of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone?
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone has a molecular weight of 467.59 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone is sourced from PubChem (CID 46458577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).