[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C27H25N5O3S — CID 55540726

IUPAC[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)OC(C)C(=O)N(C)Cc3nc4ccccc4s3)cc(-c3ccccc3)nc21
InChIInChI=1S/C27H25N5O3S/c1-4-32-25-20(15-28-32)19(14-22(30-25)18-10-6-5-7-11-18)27(34)35-17(2)26(33)31(3)16-24-29-21-12-8-9-13-23(21)36-24/h5-15,17H,4,16H2,1-3H3
InChIKeyUBIBYEDLWXWBGX-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.93
Rot. Bonds7

About [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55540726) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55540726
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)OC(C)C(=O)N(C)Cc3nc4ccccc4s3)cc(-c3ccccc3)nc21
InChIInChI=1S/C27H25N5O3S/c1-4-32-25-20(15-28-32)19(14-22(30-25)18-10-6-5-7-11-18)27(34)35-17(2)26(33)31(3)16-24-29-21-12-8-9-13-23(21)36-24/h5-15,17H,4,16H2,1-3H3
InChIKeyUBIBYEDLWXWBGX-UHFFFAOYSA-N
XLogP4.93
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55541601
[1-(benzylamino)-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693529
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 55540561
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 55526362
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
3-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-methylamino]propanoic acid
CID 119362192
[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46694189
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427
1-ethyl-6-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 51315677
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135777679
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25499383

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 55540726) is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is CCn1ncc2c(C(=O)OC(C)C(=O)N(C)Cc3nc4ccccc4s3)cc(-c3ccccc3)nc21.
What is the InChIKey of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is UBIBYEDLWXWBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-4-32-25-20(15-28-32)19(14-22(30-25)18-10-6-5-7-11-18)27(34)35-17(2)26(33)31(3)16-24-29-21-12-8-9-13-23(21)36-24/h5-15,17H,4,16H2,1-3H3.
What are the key properties of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55540726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).