N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

C28H25N7O3S — CID 118624293

IUPACN-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESC=CC(=O)N1CCC[C@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1
InChIInChI=1S/C28H25N7O3S/c1-2-23(36)35-15-5-6-18(16-35)30-26-24-21(13-14-29-25(24)33-34-26)38-19-11-9-17(10-12-19)27(37)32-28-31-20-7-3-4-8-22(20)39-28/h2-4,7-14,18H,1,5-6,15-16H2,(H,31,32,37)(H2,29,30,33,34)/t18-/m0/s1
InChIKeyBILBHGNGMIIRIO-SFHVURJKSA-N
MW539.62 g/mol
LogP5.20
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118624293) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
PubChem CID118624293
Molecular FormulaC28H25N7O3S
Molecular Weight539.62 g/mol
Exact Mass539.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESC=CC(=O)N1CCC[C@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1
InChIInChI=1S/C28H25N7O3S/c1-2-23(36)35-15-5-6-18(16-35)30-26-24-21(13-14-29-25(24)33-34-26)38-19-11-9-17(10-12-19)27(37)32-28-31-20-7-3-4-8-22(20)39-28/h2-4,7-14,18H,1,5-6,15-16H2,(H,31,32,37)(H2,29,30,33,34)/t18-/m0/s1
InChIKeyBILBHGNGMIIRIO-SFHVURJKSA-N
XLogP5.20
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118624293) is N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is C=CC(=O)N1CCC[C@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The InChIKey is BILBHGNGMIIRIO-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-2-23(36)35-15-5-6-18(16-35)30-26-24-21(13-14-29-25(24)33-34-26)38-19-11-9-17(10-12-19)27(37)32-28-31-20-7-3-4-8-22(20)39-28/h2-4,7-14,18H,1,5-6,15-16H2,(H,31,32,37)(H2,29,30,33,34)/t18-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 539.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118624293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).