3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide

C42H57ClN6O7S — CID 51036403

About 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide

3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide (PubChem CID 51036403) has the molecular formula C42H57ClN6O7S and a molecular weight of 825.47 g/mol. Its IUPAC name is 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide
• PubChem CID: 51036403
• Molecular Formula: C42H57ClN6O7S
• Molecular Weight: 825.47 g/mol
• Exact Mass: 824.37
• IUPAC Name: 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide
• SMILES: CCCN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1Cl
• InChI: InChI=1S/C42H57ClN6O7S/c1-4-17-48(20-16-44-15-10-31-8-9-34(50)38-39(31)55-26-35(51)46-38)36(52)12-23-54-22-11-30-6-5-7-32(37(30)43)25-47-18-13-42(14-19-47)28-49(21-24-56-42)41(53)33-27-57-40(45-33)29(2)3/h5-9,27,29,44,50H,4,10-26,28H2,1-3H3,(H,46,51)
• InChIKey: JZJUWLXMSBVCFG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 145.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.47
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide?

The IUPAC name of 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide (CID 51036403) is 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide.

What is the SMILES notation for 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide?

The canonical SMILES for 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide is CCCN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1Cl.

What is the InChIKey of 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide?

The InChIKey is JZJUWLXMSBVCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57ClN6O7S/c1-4-17-48(20-16-44-15-10-31-8-9-34(50)38-39(31)55-26-35(51)46-38)36(52)12-23-54-22-11-30-6-5-7-32(37(30)43)25-47-18-13-42(14-19-47)28-49(21-24-56-42)41(53)33-27-57-40(45-33)29(2)3/h5-9,27,29,44,50H,4,10-26,28H2,1-3H3,(H,46,51).

What are the key properties of 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide?

3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide has a molecular weight of 825.47 g/mol, XLogP of 5.48, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-propylpropanamide is sourced from PubChem (CID 51036403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).