2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid

C20H25N3O4S — CID 118902926

IUPAC2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(N2CCN(C(C)c3ccc4c(c3)OCCO4)CC2)nc1C(=O)O
InChIInChI=1S/C20H25N3O4S/c1-3-17-18(19(24)25)21-20(28-17)23-8-6-22(7-9-23)13(2)14-4-5-15-16(12-14)27-11-10-26-15/h4-5,12-13H,3,6-11H2,1-2H3,(H,24,25)
InChIKeyZVYFVRWFCKLDHV-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.06
Rot. Bonds5

About 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid

2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 118902926) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
PubChem CID118902926
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(N2CCN(C(C)c3ccc4c(c3)OCCO4)CC2)nc1C(=O)O
InChIInChI=1S/C20H25N3O4S/c1-3-17-18(19(24)25)21-20(28-17)23-8-6-22(7-9-23)13(2)14-4-5-15-16(12-14)27-11-10-26-15/h4-5,12-13H,3,6-11H2,1-2H3,(H,24,25)
InChIKeyZVYFVRWFCKLDHV-UHFFFAOYSA-N
XLogP3.06
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 118902878
[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118903025
[2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 118911289
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 118902991
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane
CID 145356805
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102
1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-4-yl]ethanamine
CID 63595990
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid
CID 65071687
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole
CID 130376978

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 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) is 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid is CCc1sc(N2CCN(C(C)c3ccc4c(c3)OCCO4)CC2)nc1C(=O)O.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZVYFVRWFCKLDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-17-18(19(24)25)21-20(28-17)23-8-6-22(7-9-23)13(2)14-4-5-15-16(12-14)27-11-10-26-15/h4-5,12-13H,3,6-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118902926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).