2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C33H32N6O2S2 — CID 88858113

About 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 88858113) has the molecular formula C33H32N6O2S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 88858113
• Molecular Formula: C33H32N6O2S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CN1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C33H32N6O2S2/c1-22(40)30-29(21-37-16-18-38(19-17-37)24-9-3-2-4-10-24)43-33(35-30)39-15-14-23-8-7-11-25(26(23)20-39)31(41)36-32-34-27-12-5-6-13-28(27)42-32/h2-13H,14-21H2,1H3,(H,34,36,41)
• InChIKey: KZXZOLKDRPHYKK-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 88858113) is 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CN1CCN(c2ccccc2)CC1.

What is the InChIKey of 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is KZXZOLKDRPHYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2S2/c1-22(40)30-29(21-37-16-18-38(19-17-37)24-9-3-2-4-10-24)43-33(35-30)39-15-14-23-8-7-11-25(26(23)20-39)31(41)36-32-34-27-12-5-6-13-28(27)42-32/h2-13H,14-21H2,1H3,(H,34,36,41).

What are the key properties of 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 608.79 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-acetyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 88858113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).