[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C21H21N3O5S — CID 2432361

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H21N3O5S/c25-19(23-9-11-24(12-10-23)21(27)16-5-3-13-28-16)14-29-20(26)8-7-18-22-15-4-1-2-6-17(15)30-18/h1-6,13H,7-12,14H2
InChIKeyFOVGTDXCTTYTAJ-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.35
Rot. Bonds6

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2432361) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2432361
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H21N3O5S/c25-19(23-9-11-24(12-10-23)21(27)16-5-3-13-28-16)14-29-20(26)8-7-18-22-15-4-1-2-6-17(15)30-18/h1-6,13H,7-12,14H2
InChIKeyFOVGTDXCTTYTAJ-UHFFFAOYSA-N
XLogP2.35
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-Benzothiazol-2-yl)furan-2-carbaldehyde
CID 727559
2-(1,3-Benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethylpyridin-4-ylidene]acetonitrile
CID 2308215
Furan-2-carboxylic acid 4-benzothiazol-2-yl-benzylamide
CID 2979650
N-(1,3-benzothiazol-2-yl)-5-methyl-N-(2-methylpropyl)furan-2-carboxamide
CID 2111813
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)furan-2-carboxamide
CID 2414029
4-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012947
3-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2030972
2-[(5Z)-5-{[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic acid
CID 5952293
2-(Furan-2-yl)-1,3-benzothiazole
CID 233991
2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1076222
N-(2-methyl-1,3-benzothiazol-6-yl)-2-furancarboxamide
CID 1085170
4-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012945

Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2432361) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is FOVGTDXCTTYTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-19(23-9-11-24(12-10-23)21(27)16-5-3-13-28-16)14-29-20(26)8-7-18-22-15-4-1-2-6-17(15)30-18/h1-6,13H,7-12,14H2.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 427.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2432361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).