2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole

C20H27N3O2S — CID 118911102

IUPAC2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C20H27N3O2S/c1-14(15-5-6-16-17(11-15)25-13-24-16)22-7-9-23(10-8-22)19-21-18(12-26-19)20(2,3)4/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyAGSAQIQISVJWHT-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.05
Rot. Bonds3

About 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole

2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole (PubChem CID 118911102) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
PubChem CID118911102
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C20H27N3O2S/c1-14(15-5-6-16-17(11-15)25-13-24-16)22-7-9-23(10-8-22)19-21-18(12-26-19)20(2,3)4/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyAGSAQIQISVJWHT-UHFFFAOYSA-N
XLogP4.05
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 118902991
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 118902878
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane
CID 154685814
2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 118902926

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole (CID 118911102) is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole is CC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(C)(C)C)cs2)CC1.
What is the InChIKey of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole?
The InChIKey is AGSAQIQISVJWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14(15-5-6-16-17(11-15)25-13-24-16)22-7-9-23(10-8-22)19-21-18(12-26-19)20(2,3)4/h5-6,11-12,14H,7-10,13H2,1-4H3.
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole?
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole has a molecular weight of 373.52 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 118911102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).