[7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C36H39F6N5O7S3 — CID 87343193

About [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 87343193) has the molecular formula C36H39F6N5O7S3 and a molecular weight of 863.92 g/mol. Its IUPAC name is [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87343193
• Molecular Formula: C36H39F6N5O7S3
• Molecular Weight: 863.92 g/mol
• Exact Mass: 863.19
• IUPAC Name: [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)cs4)CC3)C2)cs1
• InChI: InChI=1S/C36H39F6N5O7S3/c1-33(2,3)29-44-23(18-56-29)28(48)47-12-13-52-34(19-47)7-10-46(11-8-34)16-21-14-20(17-55-21)6-9-43-15-25(54-31(50)36(40,41)42)22-4-5-24(53-30(49)35(37,38)39)26-27(22)57-32(51)45-26/h4-5,14,17-18,25,43H,6-13,15-16,19H2,1-3H3,(H,45,51)/t25-/m0/s1
• InChIKey: IQNAJIDUYUOGTD-VWLOTQADSA-N
• XLogP: 6.36
• TPSA: 143.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.92
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 87343193) is [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is CC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)cs4)CC3)C2)cs1.

What is the InChIKey of [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is IQNAJIDUYUOGTD-VWLOTQADSA-N. The full InChI is InChI=1S/C36H39F6N5O7S3/c1-33(2,3)29-44-23(18-56-29)28(48)47-12-13-52-34(19-47)7-10-46(11-8-34)16-21-14-20(17-55-21)6-9-43-15-25(54-31(50)36(40,41)42)22-4-5-24(53-30(49)35(37,38)39)26-27(22)57-32(51)45-26/h4-5,14,17-18,25,43H,6-13,15-16,19H2,1-3H3,(H,45,51)/t25-/m0/s1.

What are the key properties of [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?

[7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 863.92 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87343193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).