(2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C36H43F6N5O8S3 — CID 88879408

About (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)

(2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88879408) has the molecular formula C36H43F6N5O8S3 and a molecular weight of 883.96 g/mol. Its IUPAC name is (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 88879408
• Molecular Formula: C36H43F6N5O8S3
• Molecular Weight: 883.96 g/mol
• Exact Mass: 883.22
• IUPAC Name: (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cc(CCNC[C@H](O)c5ccc(O)c6ncsc56)cs4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H41N5O4S3.2C2HF3O2/c1-31(2,3)30-35-24(18-43-30)29(40)37-12-13-41-32(19-37)7-10-36(11-8-32)16-22-14-21(17-42-22)6-9-33-15-26(39)23-4-5-25(38)27-28(23)44-20-34-27;2*3-2(4,5)1(6)7/h4-5,14,17-18,20,26,33,38-39H,6-13,15-16,19H2,1-3H3;2*(H,6,7)/t26-;;/m0../s1
• InChIKey: PYOCJCQMNPZTKS-ROPHLPQBSA-N
• XLogP: 6.46
• TPSA: 185.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.96
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 88879408) is (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cc(CCNC[C@H](O)c5ccc(O)c6ncsc56)cs4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PYOCJCQMNPZTKS-ROPHLPQBSA-N. The full InChI is InChI=1S/C32H41N5O4S3.2C2HF3O2/c1-31(2,3)30-35-24(18-43-30)29(40)37-12-13-41-32(19-37)7-10-36(11-8-32)16-22-14-21(17-42-22)6-9-33-15-26(39)23-4-5-25(38)27-28(23)44-20-34-27;2*3-2(4,5)1(6)7/h4-5,14,17-18,20,26,33,38-39H,6-13,15-16,19H2,1-3H3;2*(H,6,7)/t26-;;/m0../s1.

What are the key properties of (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

(2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 883.96 g/mol, XLogP of 6.46, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2-tert-butyl-1,3-thiazol-4-yl)-[9-[[4-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]thiophen-2-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88879408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).