N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide

C26H28N4O2S — CID 53233436

About N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide

N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide (PubChem CID 53233436) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide
• PubChem CID: 53233436
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide
• SMILES: CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN(C)C)s2)cc1C#N
• InChI: InChI=1S/C26H28N4O2S/c1-16(2)32-23-11-8-17(12-18(23)13-27)26-28-14-24(33-26)21-7-5-6-20-19(21)9-10-22(20)29-25(31)15-30(3)4/h5-8,11-12,14,16,22H,9-10,15H2,1-4H3,(H,29,31)/t22-/m0/s1
• InChIKey: AGYUPRHEAQNKSN-QFIPXVFZSA-N
• XLogP: 4.80
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide (CID 53233436) is N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN(C)C)s2)cc1C#N.

What is the InChIKey of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide?

The InChIKey is AGYUPRHEAQNKSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16(2)32-23-11-8-17(12-18(23)13-27)26-28-14-24(33-26)21-7-5-6-20-19(21)9-10-22(20)29-25(31)15-30(3)4/h5-8,11-12,14,16,22H,9-10,15H2,1-4H3,(H,29,31)/t22-/m0/s1.

What are the key properties of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide?

N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide has a molecular weight of 460.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 53233436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).