2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C27H32N4O3S — CID 89215568

About 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 89215568) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
• PubChem CID: 89215568
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
• SMILES: CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CC[C@H](O)C3)s2)cc1N
• InChI: InChI=1S/C27H32N4O3S/c1-16(2)34-24-9-6-17(12-22(24)28)27-30-13-25(35-27)21-5-3-4-20-19(21)7-8-23(20)29-14-26(33)31-11-10-18(32)15-31/h3-6,9,12-13,16,18,23,29,32H,7-8,10-11,14-15,28H2,1-2H3/t18-,23-/m0/s1
• InChIKey: ZKSZPHSULXTXBI-MBSDFSHPSA-N
• XLogP: 4.02
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 89215568) is 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CC[C@H](O)C3)s2)cc1N.

What is the InChIKey of 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The InChIKey is ZKSZPHSULXTXBI-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-16(2)34-24-9-6-17(12-22(24)28)27-30-13-25(35-27)21-5-3-4-20-19(21)7-8-23(20)29-14-26(33)31-11-10-18(32)15-31/h3-6,9,12-13,16,18,23,29,32H,7-8,10-11,14-15,28H2,1-2H3/t18-,23-/m0/s1.

What are the key properties of 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 492.65 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 89215568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).