1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one

C22H31N3O3S — CID 55689789

IUPAC1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)CCOCC(C)C)CC3)cs2)cc1
InChIInChI=1S/C22H31N3O3S/c1-17(2)15-28-13-8-21(26)25-11-9-24(10-12-25)14-19-16-29-22(23-19)18-4-6-20(27-3)7-5-18/h4-7,16-17H,8-15H2,1-3H3
InChIKeyVVSGQVBGXIIOPQ-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.53
Rot. Bonds9

About 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one

1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one (PubChem CID 55689789) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
PubChem CID55689789
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)CCOCC(C)C)CC3)cs2)cc1
InChIInChI=1S/C22H31N3O3S/c1-17(2)15-28-13-8-21(26)25-11-9-24(10-12-25)14-19-16-29-22(23-19)18-4-6-20(27-3)7-5-18/h4-7,16-17H,8-15H2,1-3H3
InChIKeyVVSGQVBGXIIOPQ-UHFFFAOYSA-N
XLogP3.53
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 46458577
3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 47080708
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46577121
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-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537
2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
(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
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070
3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119839413
4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38132380

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one?
The IUPAC name of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one (CID 55689789) is 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one.
What is the SMILES notation for 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one?
The canonical SMILES for 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one is COc1ccc(-c2nc(CN3CCN(C(=O)CCOCC(C)C)CC3)cs2)cc1.
What is the InChIKey of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one?
The InChIKey is VVSGQVBGXIIOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17(2)15-28-13-8-21(26)25-11-9-24(10-12-25)14-19-16-29-22(23-19)18-4-6-20(27-3)7-5-18/h4-7,16-17H,8-15H2,1-3H3.
What are the key properties of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one?
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one has a molecular weight of 417.58 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3-(2-methylpropoxy)propan-1-one is sourced from PubChem (CID 55689789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).