1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone

C34H38N6O3S2 — CID 135146773

About 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone

1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 135146773) has the molecular formula C34H38N6O3S2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone
• PubChem CID: 135146773
• Molecular Formula: C34H38N6O3S2
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.24
• IUPAC Name: 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone
• SMILES: Cc1c(-c2nc3c(s2)CN(C(=O)CN(C)C)C3)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN2CCC(O)C2)C3)c1C
• InChI: InChI=1S/C34H38N6O3S2/c1-20-23(7-5-9-25(20)33-35-27-14-39(16-29(27)44-33)31(42)18-37(3)4)24-8-6-10-26(21(24)2)34-36-28-15-40(17-30(28)45-34)32(43)19-38-12-11-22(41)13-38/h5-10,22,41H,11-19H2,1-4H3
• InChIKey: JEBSBTDFNAVOGG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?

The IUPAC name of 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone (CID 135146773) is 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone.

What is the SMILES notation for 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?

The canonical SMILES for 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone is Cc1c(-c2nc3c(s2)CN(C(=O)CN(C)C)C3)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN2CCC(O)C2)C3)c1C.

What is the InChIKey of 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?

The InChIKey is JEBSBTDFNAVOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3S2/c1-20-23(7-5-9-25(20)33-35-27-14-39(16-29(27)44-33)31(42)18-37(3)4)24-8-6-10-26(21(24)2)34-36-28-15-40(17-30(28)45-34)32(43)19-38-12-11-22(41)13-38/h5-10,22,41H,11-19H2,1-4H3.

What are the key properties of 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone?

1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 642.85 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 135146773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).