ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C21H26N4O5S — CID 22199720

IUPACethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H26N4O5S/c1-2-28-20(27)10-16-13-31-21(22-16)23-19(26)12-25-7-5-24(6-8-25)11-15-3-4-17-18(9-15)30-14-29-17/h3-4,9,13H,2,5-8,10-12,14H2,1H3,(H,22,23,26)
InChIKeyGTVQJLVZLRVWGM-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.73
Rot. Bonds8

About ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 22199720) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID22199720
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Nameethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C21H26N4O5S/c1-2-28-20(27)10-16-13-31-21(22-16)23-19(26)12-25-7-5-24(6-8-25)11-15-3-4-17-18(9-15)30-14-29-17/h3-4,9,13H,2,5-8,10-12,14H2,1H3,(H,22,23,26)
InChIKeyGTVQJLVZLRVWGM-UHFFFAOYSA-N
XLogP1.73
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 31629348
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 29173351
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22199717
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 22199719
ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22198118
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 29173319
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
ethyl 2-[2-[[2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 90495341
N-(1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30741112

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 22199720) is ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is GTVQJLVZLRVWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-2-28-20(27)10-16-13-31-21(22-16)23-19(26)12-25-7-5-24(6-8-25)11-15-3-4-17-18(9-15)30-14-29-17/h3-4,9,13H,2,5-8,10-12,14H2,1H3,(H,22,23,26).
What are the key properties of ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 446.53 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 22199720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).