[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate

C22H20N4O3S — CID 24626792

IUPAC[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESO=C(COC(=O)c1ccc(Cn2cccn2)cc1)NCCc1nc2ccccc2s1
InChIInChI=1S/C22H20N4O3S/c27-20(23-12-10-21-25-18-4-1-2-5-19(18)30-21)15-29-22(28)17-8-6-16(7-9-17)14-26-13-3-11-24-26/h1-9,11,13H,10,12,14-15H2,(H,23,27)
InChIKeyASDHTBHLDDARMX-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.06
Rot. Bonds8

About [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate

[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 24626792) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID24626792
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESO=C(COC(=O)c1ccc(Cn2cccn2)cc1)NCCc1nc2ccccc2s1
InChIInChI=1S/C22H20N4O3S/c27-20(23-12-10-21-25-18-4-1-2-5-19(18)30-21)15-29-22(28)17-8-6-16(7-9-17)14-26-13-3-11-24-26/h1-9,11,13H,10,12,14-15H2,(H,23,27)
InChIKeyASDHTBHLDDARMX-UHFFFAOYSA-N
XLogP3.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 41419274
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158301
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-pyrazol-1-ylbenzamide
CID 86991844
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
CID 86832012

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate (CID 24626792) is [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate is O=C(COC(=O)c1ccc(Cn2cccn2)cc1)NCCc1nc2ccccc2s1.
What is the InChIKey of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is ASDHTBHLDDARMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c27-20(23-12-10-21-25-18-4-1-2-5-19(18)30-21)15-29-22(28)17-8-6-16(7-9-17)14-26-13-3-11-24-26/h1-9,11,13H,10,12,14-15H2,(H,23,27).
What are the key properties of [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 420.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 24626792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).