[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

C23H23N5O3S — CID 41406540

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(C)nc3c2cnn3C(C)C)cs1
InChIInChI=1S/C23H23N5O3S/c1-14(2)28-21-20(11-24-28)19(10-15(3)25-21)22(30)31-12-17-13-32-23(26-17)27(16(4)29)18-8-6-5-7-9-18/h5-11,13-14H,12H2,1-4H3
InChIKeyNXYUDIYHXXHVKM-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.82
Rot. Bonds6

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 41406540) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID41406540
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(C)nc3c2cnn3C(C)C)cs1
InChIInChI=1S/C23H23N5O3S/c1-14(2)28-21-20(11-24-28)19(10-15(3)25-21)22(30)31-12-17-13-32-23(26-17)27(16(4)29)18-8-6-5-7-9-18/h5-11,13-14H,12H2,1-4H3
InChIKeyNXYUDIYHXXHVKM-UHFFFAOYSA-N
XLogP4.82
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 46676102
(4-methyl-1,3-thiazol-5-yl)methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 75498066
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55649220
(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 42928941
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
CID 35840320
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 41406540) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(C)nc3c2cnn3C(C)C)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is NXYUDIYHXXHVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14(2)28-21-20(11-24-28)19(10-15(3)25-21)22(30)31-12-17-13-32-23(26-17)27(16(4)29)18-8-6-5-7-9-18/h5-11,13-14H,12H2,1-4H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 449.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 41406540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).