N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C30H26N8O2S — CID 58190951

About N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190951) has the molecular formula C30H26N8O2S and a molecular weight of 562.66 g/mol. Its IUPAC name is N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
• PubChem CID: 58190951
• Molecular Formula: C30H26N8O2S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.19
• IUPAC Name: N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
• SMILES: Cn1ccnc1CN1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1
• InChI: InChI=1S/C30H26N8O2S/c1-37-12-10-31-26(37)17-38-11-9-21-25(16-38)41-27(33-21)14-24(39)20-7-4-8-22-28(20)35-30(34-22)36-29(40)23-13-18-5-2-3-6-19(18)15-32-23/h2-8,10,12-13,15H,9,11,14,16-17H2,1H3,(H2,34,35,36,40)
• InChIKey: VGXUWCLOMUTDMK-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?

The IUPAC name of N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190951) is N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

What is the SMILES notation for N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?

The canonical SMILES for N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is Cn1ccnc1CN1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1.

What is the InChIKey of N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?

The InChIKey is VGXUWCLOMUTDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O2S/c1-37-12-10-31-26(37)17-38-11-9-21-25(16-38)41-27(33-21)14-24(39)20-7-4-8-22-28(20)35-30(34-22)36-29(40)23-13-18-5-2-3-6-19(18)15-32-23/h2-8,10,12-13,15H,9,11,14,16-17H2,1H3,(H2,34,35,36,40).

What are the key properties of N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?

N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 562.66 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[5-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58190951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).