N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C33H26N8O2S2 — CID 88859521

About N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88859521) has the molecular formula C33H26N8O2S2 and a molecular weight of 630.76 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 88859521
• Molecular Formula: C33H26N8O2S2
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.16
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ncc(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
• InChI: InChI=1S/C33H26N8O2S2/c42-31(39-32-38-28-6-1-2-7-29(28)45-32)26-5-3-4-21-12-14-40(19-27(21)26)33-35-18-25(44-33)13-15-43-24-10-8-23(9-11-24)41-30-22(17-37-41)16-34-20-36-30/h1-11,16-18,20H,12-15,19H2,(H,38,39,42)
• InChIKey: FMRDNOXFSWWKBC-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88859521) is N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ncc(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is FMRDNOXFSWWKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N8O2S2/c42-31(39-32-38-28-6-1-2-7-29(28)45-32)26-5-3-4-21-12-14-40(19-27(21)26)33-35-18-25(44-33)13-15-43-24-10-8-23(9-11-24)41-30-22(17-37-41)16-34-20-36-30/h1-11,16-18,20H,12-15,19H2,(H,38,39,42).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 630.76 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88859521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).