[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C23H22N4O3S — CID 27031624

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1cnn(-c2ccccc2)c1)c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O3S/c1-2-26(23-25-19-10-6-7-11-20(19)31-23)21(28)16-30-22(29)13-12-17-14-24-27(15-17)18-8-4-3-5-9-18/h3-11,14-15H,2,12-13,16H2,1H3
InChIKeyACPXBUCORTZWLR-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.01
Rot. Bonds8

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 27031624) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID27031624
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCCN(C(=O)COC(=O)CCc1cnn(-c2ccccc2)c1)c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O3S/c1-2-26(23-25-19-10-6-7-11-20(19)31-23)21(28)16-30-22(29)13-12-17-14-24-27(15-17)18-8-4-3-5-9-18/h3-11,14-15H,2,12-13,16H2,1H3
InChIKeyACPXBUCORTZWLR-UHFFFAOYSA-N
XLogP4.01
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 28585999
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
ethyl 5-methyl-2-[2-phenylethyl-[3-(1-phenylpyrazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 55435102
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2394622
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 34189686
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 27544184
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46638803
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 26551879
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 30566373

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 27031624) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is CCN(C(=O)COC(=O)CCc1cnn(-c2ccccc2)c1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is ACPXBUCORTZWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-2-26(23-25-19-10-6-7-11-20(19)31-23)21(28)16-30-22(29)13-12-17-14-24-27(15-17)18-8-4-3-5-9-18/h3-11,14-15H,2,12-13,16H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 434.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 27031624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).