2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

C31H30N4O2S — CID 1450583

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 1450583) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 1450583
• Molecular Formula: C31H30N4O2S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCc6ccccc6C5)sc4C)ccc32)cc1
• InChI: InChI=1S/C31H30N4O2S/c1-20-7-9-23(10-8-20)30(37)35-16-14-24-17-25(11-12-27(24)35)29-21(2)38-31(33-29)32-28(36)19-34-15-13-22-5-3-4-6-26(22)18-34/h3-12,17H,13-16,18-19H2,1-2H3,(H,32,33,36)
• InChIKey: FOJMTNBMJSGAPC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (CID 1450583) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)CN5CCc6ccccc6C5)sc4C)ccc32)cc1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is FOJMTNBMJSGAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2S/c1-20-7-9-23(10-8-20)30(37)35-16-14-24-17-25(11-12-27(24)35)29-21(2)38-31(33-29)32-28(36)19-34-15-13-22-5-3-4-6-26(22)18-34/h3-12,17H,13-16,18-19H2,1-2H3,(H,32,33,36).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 522.67 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1450583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).