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

C33H28N6O2S — CID 58190831

About N-[4-[2-[5-(2-phenylethyl)-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-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190831) has the molecular formula C33H28N6O2S and a molecular weight of 572.69 g/mol. Its IUPAC name is N-[4-[2-[5-(2-phenylethyl)-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-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
• PubChem CID: 58190831
• Molecular Formula: C33H28N6O2S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[4-[2-[5-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
• SMILES: O=C(Nc1nc2c(C(=O)Cc3nc4c(s3)CN(CCc3ccccc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1
• InChI: InChI=1S/C33H28N6O2S/c40-28(18-30-35-25-14-16-39(20-29(25)42-30)15-13-21-7-2-1-3-8-21)24-11-6-12-26-31(24)37-33(36-26)38-32(41)27-17-22-9-4-5-10-23(22)19-34-27/h1-12,17,19H,13-16,18,20H2,(H2,36,37,38,41)
• InChIKey: YDLZHRRGEOFXAC-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(2-phenylethyl)-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-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190831) is N-[4-[2-[5-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Cc3nc4c(s3)CN(CCc3ccccc3)CC4)cccc2[nH]1)c1cc2ccccc2cn1.

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

The InChIKey is YDLZHRRGEOFXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O2S/c40-28(18-30-35-25-14-16-39(20-29(25)42-30)15-13-21-7-2-1-3-8-21)24-11-6-12-26-31(24)37-33(36-26)38-32(41)27-17-22-9-4-5-10-23(22)19-34-27/h1-12,17,19H,13-16,18,20H2,(H2,36,37,38,41).

What are the key properties of N-[4-[2-[5-(2-phenylethyl)-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-(2-phenylethyl)-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 572.69 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[5-(2-phenylethyl)-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 58190831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).