[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C25H23FN4O3S — CID 16612253

IUPAC[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C25H23FN4O3S/c1-29(14-22-27-19-7-3-5-9-21(19)34-22)23(31)15-33-25(32)24-18-6-2-4-8-20(18)30(28-24)17-12-10-16(26)11-13-17/h3,5,7,9-13H,2,4,6,8,14-15H2,1H3
InChIKeyFISPIJUEYAXYCV-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.32
Rot. Bonds6

About [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 16612253) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID16612253
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C25H23FN4O3S/c1-29(14-22-27-19-7-3-5-9-21(19)34-22)23(31)15-33-25(32)24-18-6-2-4-8-20(18)30(28-24)17-12-10-16(26)11-13-17/h3,5,7,9-13H,2,4,6,8,14-15H2,1H3
InChIKeyFISPIJUEYAXYCV-UHFFFAOYSA-N
XLogP4.32
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate 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

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201909
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55497545
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 33397224
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16581145
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 30178402
(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 42886721
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694303
2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
CID 119172389
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 30388609
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 16612253) is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is CN(Cc1nc2ccccc2s1)C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2.
What is the InChIKey of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is FISPIJUEYAXYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-29(14-22-27-19-7-3-5-9-21(19)34-22)23(31)15-33-25(32)24-18-6-2-4-8-20(18)30(28-24)17-12-10-16(26)11-13-17/h3,5,7,9-13H,2,4,6,8,14-15H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.32, 6 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-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 16612253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).