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

C31H32N6O2S — CID 58190682

About N-[4-[2-[5-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190682) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-[2-[5-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
• PubChem CID: 58190682
• Molecular Formula: C31H32N6O2S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[4-[2-[5-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
• SMILES: CC(C)(C)CCN1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1
• InChI: InChI=1S/C31H32N6O2S/c1-31(2,3)12-14-37-13-11-22-26(18-37)40-27(33-22)16-25(38)21-9-6-10-23-28(21)35-30(34-23)36-29(39)24-15-19-7-4-5-8-20(19)17-32-24/h4-10,15,17H,11-14,16,18H2,1-3H3,(H2,34,35,36,39)
• InChIKey: GUSVPOIVYPVNNB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190682) is N-[4-[2-[5-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CC(C)(C)CCN1CCc2nc(CC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)sc2C1.

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

The InChIKey is GUSVPOIVYPVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-31(2,3)12-14-37-13-11-22-26(18-37)40-27(33-22)16-25(38)21-9-6-10-23-28(21)35-30(34-23)36-29(39)24-15-19-7-4-5-8-20(19)17-32-24/h4-10,15,17H,11-14,16,18H2,1-3H3,(H2,34,35,36,39).

What are the key properties of N-[4-[2-[5-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 552.70 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[5-(3,3-dimethylbutyl)-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 58190682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).