[9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C41H58FN5O4S2 — CID 118642564

About [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 118642564) has the molecular formula C41H58FN5O4S2 and a molecular weight of 768.08 g/mol. Its IUPAC name is [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
• PubChem CID: 118642564
• Molecular Formula: C41H58FN5O4S2
• Molecular Weight: 768.08 g/mol
• Exact Mass: 767.39
• IUPAC Name: [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
• SMILES: CC(C)OC1Nc2c(CC(C)(C)C)ccc([C@@H](O)CNCCc3cc(CN4CCC5(CC4)CN(C(=O)c4csc(C(C)C)n4)CCO5)ccc3F)c2S1
• InChI: InChI=1S/C41H58FN5O4S2/c1-26(2)37-44-33(24-52-37)38(49)47-18-19-50-41(25-47)13-16-46(17-14-41)23-28-8-11-32(42)29(20-28)12-15-43-22-34(48)31-10-9-30(21-40(5,6)7)35-36(31)53-39(45-35)51-27(3)4/h8-11,20,24,26-27,34,39,43,45,48H,12-19,21-23,25H2,1-7H3/t34-,39?/m0/s1
• InChIKey: VUXHVFHICSRSSK-PFADGEOKSA-N
• XLogP: 7.59
• TPSA: 99.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.08
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
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 [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?

The IUPAC name of [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 118642564) is [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?

The canonical SMILES for [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)OC1Nc2c(CC(C)(C)C)ccc([C@@H](O)CNCCc3cc(CN4CCC5(CC4)CN(C(=O)c4csc(C(C)C)n4)CCO5)ccc3F)c2S1.

What is the InChIKey of [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?

The InChIKey is VUXHVFHICSRSSK-PFADGEOKSA-N. The full InChI is InChI=1S/C41H58FN5O4S2/c1-26(2)37-44-33(24-52-37)38(49)47-18-19-50-41(25-47)13-16-46(17-14-41)23-28-8-11-32(42)29(20-28)12-15-43-22-34(48)31-10-9-30(21-40(5,6)7)35-36(31)53-39(45-35)51-27(3)4/h8-11,20,24,26-27,34,39,43,45,48H,12-19,21-23,25H2,1-7H3/t34-,39?/m0/s1.

What are the key properties of [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?

[9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 768.08 g/mol, XLogP of 7.59, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[[3-[2-[[(2R)-2-[4-(2,2-dimethylpropyl)-2-propan-2-yloxy-2,3-dihydro-1,3-benzothiazol-7-yl]-2-hydroxyethyl]amino]ethyl]-4-fluorophenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 118642564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).