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

C19H23N3O4S — CID 118902991

IUPACethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H23N3O4S/c1-3-24-18(23)15-11-27-19(20-15)22-8-6-21(7-9-22)13(2)14-4-5-16-17(10-14)26-12-25-16/h4-5,10-11,13H,3,6-9,12H2,1-2H3
InChIKeyXTRWXQBTGPKHPU-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.93
Rot. Bonds5

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

ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 118902991) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID118902991
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H23N3O4S/c1-3-24-18(23)15-11-27-19(20-15)22-8-6-21(7-9-22)13(2)14-4-5-16-17(10-14)26-12-25-16/h4-5,10-11,13H,3,6-9,12H2,1-2H3
InChIKeyXTRWXQBTGPKHPU-UHFFFAOYSA-N
XLogP2.93
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102
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]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 122476822
ethyl 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 3011135
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
ethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 80569012
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
CID 80569082
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 118902991) is ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is XTRWXQBTGPKHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-3-24-18(23)15-11-27-19(20-15)22-8-6-21(7-9-22)13(2)14-4-5-16-17(10-14)26-12-25-16/h4-5,10-11,13H,3,6-9,12H2,1-2H3.
What are the key properties of ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 118902991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).