1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone

C21H29N3O2S — CID 110313616

IUPAC1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
SMILESCC(C)(C)CN1CCN(C(=O)Cc2csc(COc3ccccc3)n2)CC1
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)16-23-9-11-24(12-10-23)20(25)13-17-15-27-19(22-17)14-26-18-7-5-4-6-8-18/h4-8,15H,9-14,16H2,1-3H3
InChIKeyIKJTUPJWNJVLBJ-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone

1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 110313616) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
PubChem CID110313616
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
SMILESCC(C)(C)CN1CCN(C(=O)Cc2csc(COc3ccccc3)n2)CC1
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)16-23-9-11-24(12-10-23)20(25)13-17-15-27-19(22-17)14-26-18-7-5-4-6-8-18/h4-8,15H,9-14,16H2,1-3H3
InChIKeyIKJTUPJWNJVLBJ-UHFFFAOYSA-N
XLogP3.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 50753784
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
2-[2-(pyridin-3-yloxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110342050
1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 166301636
N-(2-ethylphenyl)-2-[4-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 39442666
1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 56581095
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 50753541
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 43054324
1-(4-bromo-2,3-dihydroindol-1-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 171483114
1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 166248122
1-(4-methoxy-2,3-dihydroindol-1-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 171483105

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone (CID 110313616) is 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone is CC(C)(C)CN1CCN(C(=O)Cc2csc(COc3ccccc3)n2)CC1.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is IKJTUPJWNJVLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-21(2,3)16-23-9-11-24(12-10-23)20(25)13-17-15-27-19(22-17)14-26-18-7-5-4-6-8-18/h4-8,15H,9-14,16H2,1-3H3.
What are the key properties of 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone?
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 387.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 110313616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).