2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide

C24H25N3O3S2 — CID 4183996

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 4183996) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 4183996
• Molecular Formula: C24H25N3O3S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.13
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCc4ccccc4C3)n2)cc1
• InChI: InChI=1S/C24H25N3O3S2/c1-2-30-20-9-7-18(8-10-20)21-14-32-24(25-21)26-22(28)15-31-16-23(29)27-12-11-17-5-3-4-6-19(17)13-27/h3-10,14H,2,11-13,15-16H2,1H3,(H,25,26,28)
• InChIKey: IXTCLBWMCIQXDG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 4183996) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCOc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCc4ccccc4C3)n2)cc1.

What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is IXTCLBWMCIQXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c1-2-30-20-9-7-18(8-10-20)21-14-32-24(25-21)26-22(28)15-31-16-23(29)27-12-11-17-5-3-4-6-19(17)13-27/h3-10,14H,2,11-13,15-16H2,1H3,(H,25,26,28).

What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide?

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 467.62 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 4183996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).