ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate

C21H24N4O6S2 — CID 3239909

IUPACethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1
InChIInChI=1S/C21H24N4O6S2/c1-2-29-21(28)25-7-5-24(6-8-25)19(27)12-32-11-18(26)23-20-22-15(10-33-20)14-3-4-16-17(9-14)31-13-30-16/h3-4,9-10H,2,5-8,11-13H2,1H3,(H,22,23,26)
InChIKeyUWTSACVETMMCEI-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.51
Rot. Bonds7

About ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 3239909) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID3239909
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC Nameethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1
InChIInChI=1S/C21H24N4O6S2/c1-2-29-21(28)25-7-5-24(6-8-25)19(27)12-32-11-18(26)23-20-22-15(10-33-20)14-3-4-16-17(9-14)31-13-30-16/h3-4,9-10H,2,5-8,11-13H2,1H3,(H,22,23,26)
InChIKeyUWTSACVETMMCEI-UHFFFAOYSA-N
XLogP2.51
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 2444242
(2S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 16245514
3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 24818334
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945485
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiazolyl]-4-piperidinecarboxamide
CID 46907714
4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 142727014
N-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)cyclopropanecarboxamide
CID 861897
3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acrylamide
CID 1311579
N-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)-2-((2-oxo-2-(thiazol-2-ylamino)ethyl)thio)acetamide
CID 2158867
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
Ethyl 4-(2-((2-((4-(4-methoxyphenyl)thiazol-2-yl)amino)-2-oxoethyl)thio)acetyl)piperazine-1-carboxylate
CID 3239019
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4147416

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate (CID 3239909) is ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1.
What is the InChIKey of ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is UWTSACVETMMCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-2-29-21(28)25-7-5-24(6-8-25)19(27)12-32-11-18(26)23-20-22-15(10-33-20)14-3-4-16-17(9-14)31-13-30-16/h3-4,9-10H,2,5-8,11-13H2,1H3,(H,22,23,26).
What are the key properties of ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3239909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).