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

C28H26N4O3S2 — CID 1450598

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

N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 1450598) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
• PubChem CID: 1450598
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
• SMILES: O=C(CN1CCc2ccccc2C1)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1
• InChI: InChI=1S/C28H26N4O3S2/c33-27(18-31-14-12-20-6-4-5-7-23(20)17-31)30-28-29-25(19-36-28)21-10-11-26-22(16-21)13-15-32(26)37(34,35)24-8-2-1-3-9-24/h1-11,16,19H,12-15,17-18H2,(H,29,30,33)
• InChIKey: XWEWQWRKEFJYDP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 1450598) is N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

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

The canonical SMILES for N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is O=C(CN1CCc2ccccc2C1)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1.

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

The InChIKey is XWEWQWRKEFJYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c33-27(18-31-14-12-20-6-4-5-7-23(20)17-31)30-28-29-25(19-36-28)21-10-11-26-22(16-21)13-15-32(26)37(34,35)24-8-2-1-3-9-24/h1-11,16,19H,12-15,17-18H2,(H,29,30,33).

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

N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 530.68 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 1450598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).