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

C41H54ClN5O7S — CID 58168548

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

3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide (PubChem CID 58168548) has the molecular formula C41H54ClN5O7S and a molecular weight of 796.43 g/mol. Its IUPAC name is 3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide
• PubChem CID: 58168548
• Molecular Formula: C41H54ClN5O7S
• Molecular Weight: 796.43 g/mol
• Exact Mass: 795.34
• IUPAC Name: 3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide
• SMILES: CCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CC)CCCCCc5ccc(O)c6c5OCC(=O)N6)c4Cl)CC3)C2)cs1
• InChI: InChI=1S/C41H54ClN5O7S/c1-3-35-43-32(27-55-35)40(51)47-21-24-54-41(28-47)16-19-45(20-17-41)25-31-11-8-10-29(37(31)42)14-22-52-23-15-36(50)46(4-2)18-7-5-6-9-30-12-13-33(48)38-39(30)53-26-34(49)44-38/h8,10-13,27,48H,3-7,9,14-26,28H2,1-2H3,(H,44,49)
• InChIKey: XOVKTKKGXXROHW-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 133.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.43
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide?

The IUPAC name of 3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide (CID 58168548) is 3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide.

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

The canonical SMILES for 3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide is CCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CC)CCCCCc5ccc(O)c6c5OCC(=O)N6)c4Cl)CC3)C2)cs1.

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

The InChIKey is XOVKTKKGXXROHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54ClN5O7S/c1-3-35-43-32(27-55-35)40(51)47-21-24-54-41(28-47)16-19-45(20-17-41)25-31-11-8-10-29(37(31)42)14-22-52-23-15-36(50)46(4-2)18-7-5-6-9-30-12-13-33(48)38-39(30)53-26-34(49)44-38/h8,10-13,27,48H,3-7,9,14-26,28H2,1-2H3,(H,44,49).

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

3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide has a molecular weight of 796.43 g/mol, XLogP of 6.11, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-3-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-ethyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide is sourced from PubChem (CID 58168548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).