N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide

C26H27FN4O4S — CID 4695222

About N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide

N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 4695222) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
• PubChem CID: 4695222
• Molecular Formula: C26H27FN4O4S
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.17
• IUPAC Name: N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H27FN4O4S/c1-35-13-12-31(25(34)19-6-8-21(27)9-7-19)16-23(32)29-26-28-22(17-36-26)14-24(33)30-11-10-18-4-2-3-5-20(18)15-30/h2-9,17H,10-16H2,1H3,(H,28,29,32)
• InChIKey: FQJQFUPPDPFJED-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide (CID 4695222) is N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1)C(=O)c1ccc(F)cc1.

What is the InChIKey of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide?

The InChIKey is FQJQFUPPDPFJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c1-35-13-12-31(25(34)19-6-8-21(27)9-7-19)16-23(32)29-26-28-22(17-36-26)14-24(33)30-11-10-18-4-2-3-5-20(18)15-30/h2-9,17H,10-16H2,1H3,(H,28,29,32).

What are the key properties of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide?

N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 510.59 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4695222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).