(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide

C28H28N8O3S — CID 118623516

IUPAC(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1
InChIInChI=1S/C28H28N8O3S/c1-2-29-28(38)36-15-5-6-18(16-36)31-25-23-21(13-14-30-24(23)34-35-25)39-19-11-9-17(10-12-19)26(37)33-27-32-20-7-3-4-8-22(20)40-27/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H,29,38)(H,32,33,37)(H2,30,31,34,35)/t18-/m1/s1
InChIKeyZIDFQYFWUKIUIM-GOSISDBHSA-N
MW556.65 g/mol
LogP5.22
Rot. Bonds7

About (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide

(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide (PubChem CID 118623516) has the molecular formula C28H28N8O3S and a molecular weight of 556.65 g/mol. Its IUPAC name is (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide
PubChem CID118623516
Molecular FormulaC28H28N8O3S
Molecular Weight556.65 g/mol
Exact Mass556.20
IUPAC Name(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1
InChIInChI=1S/C28H28N8O3S/c1-2-29-28(38)36-15-5-6-18(16-36)31-25-23-21(13-14-30-24(23)34-35-25)39-19-11-9-17(10-12-19)26(37)33-27-32-20-7-3-4-8-22(20)40-27/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H,29,38)(H,32,33,37)(H2,30,31,34,35)/t18-/m1/s1
InChIKeyZIDFQYFWUKIUIM-GOSISDBHSA-N
XLogP5.22
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide (CID 118623516) is (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.
What is the InChIKey of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide?
The InChIKey is ZIDFQYFWUKIUIM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28N8O3S/c1-2-29-28(38)36-15-5-6-18(16-36)31-25-23-21(13-14-30-24(23)34-35-25)39-19-11-9-17(10-12-19)26(37)33-27-32-20-7-3-4-8-22(20)40-27/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H,29,38)(H,32,33,37)(H2,30,31,34,35)/t18-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide?
(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 118623516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).