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

C22H30N4O2S — CID 10047430

IUPAC1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)cs2)CC1
InChIInChI=1S/C22H30N4O2S/c1-17(2)28-20-7-4-3-6-19(20)25-12-10-24(11-13-25)15-21-23-18(16-29-21)14-26-9-5-8-22(26)27/h3-4,6-7,16-17H,5,8-15H2,1-2H3
InChIKeyXERNBNISTSVJGK-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.37
Rot. Bonds7

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

1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one (PubChem CID 10047430) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one
PubChem CID10047430
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)cs2)CC1
InChIInChI=1S/C22H30N4O2S/c1-17(2)28-20-7-4-3-6-19(20)25-12-10-24(11-13-25)15-21-23-18(16-29-21)14-26-9-5-8-22(26)27/h3-4,6-7,16-17H,5,8-15H2,1-2H3
InChIKeyXERNBNISTSVJGK-UHFFFAOYSA-N
XLogP3.37
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-Benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
CID 2110122
Ethyl 2-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2998339
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 7406147
1-{2-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-thiazol-4-ylmethyl}-piperidin-2-one
CID 10342554
4-[4-(4-Methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-1-(4-phenoxyphenyl)pyrrolidin-2-one
CID 122654166
1-[4-(2-Ethoxyphenyl)piperazin-1-yl]-3-[(4-methyl-1,3-thiazol-5-yl)oxy]propan-2-ol
CID 3078081
Piperazine, 1-(2-(2-(ethylthio)-4-methyl-5-thiazolyl)ethyl)-4-(2-methoxyphenyl)-, trihydrochloride
CID 3021517
Piperazine, 1-(2-ethoxyphenyl)-4-(2-((4-methyl-5-thiazolyl)oxy)ethyl)-, trihydrochloride
CID 3078056
Piperazine, 1-(2-methoxyphenyl)-4-(2-((4-methyl-5-thiazolyl)oxy)ethyl)-, trihydrochloride
CID 3078062
Piperazine, 1-(2-((4-methyl-5-thiazolyl)oxy)ethyl)-4-(2-propoxyphenyl)-, monohydrochloride
CID 3078074
Piperazine, 1-(2-methoxyphenyl)-4-(2-(4-methyl-2-(methylthio)-5-thiazolyl)ethyl)-, trihydrochloride
CID 24842193
[3-[4-(2-Methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 24791310

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one (CID 10047430) is 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one is CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)cs2)CC1.
What is the InChIKey of 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is XERNBNISTSVJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-17(2)28-20-7-4-3-6-19(20)25-12-10-24(11-13-25)15-21-23-18(16-29-21)14-26-9-5-8-22(26)27/h3-4,6-7,16-17H,5,8-15H2,1-2H3.
What are the key properties of 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one?
1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 414.58 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 10047430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).