3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C27H27F3N6O6S2 — CID 88897919

About 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 88897919) has the molecular formula C27H27F3N6O6S2 and a molecular weight of 652.68 g/mol. Its IUPAC name is 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 88897919
• Molecular Formula: C27H27F3N6O6S2
• Molecular Weight: 652.68 g/mol
• Exact Mass: 652.14
• IUPAC Name: 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: CCOCCCOC(=O)C(CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C(F)(F)F
• InChI: InChI=1S/C27H27F3N6O6S2/c1-2-41-9-5-10-42-25(40)18(14-31-23(38)19-8-4-11-43-19)33-24(39)21-22(27(28,29)30)35-26(44-21)34-20(37)12-15-6-3-7-17-16(15)13-32-36-17/h3-4,6-8,11,13,18H,2,5,9-10,12,14H2,1H3,(H,31,38)(H,32,36)(H,33,39)(H,34,35,37)
• InChIKey: BHUHHBPZWLGWQC-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The IUPAC name of 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 88897919) is 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

What is the SMILES notation for 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The canonical SMILES for 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is CCOCCCOC(=O)C(CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C(F)(F)F.

What is the InChIKey of 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The InChIKey is BHUHHBPZWLGWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O6S2/c1-2-41-9-5-10-42-25(40)18(14-31-23(38)19-8-4-11-43-19)33-24(39)21-22(27(28,29)30)35-26(44-21)34-20(37)12-15-6-3-7-17-16(15)13-32-36-17/h3-4,6-8,11,13,18H,2,5,9-10,12,14H2,1H3,(H,31,38)(H,32,36)(H,33,39)(H,34,35,37).

What are the key properties of 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 652.68 g/mol, XLogP of 3.78, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 88897919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).