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

C46H64N6O8S — CID 50913676

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

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide (PubChem CID 50913676) has the molecular formula C46H64N6O8S and a molecular weight of 861.12 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide
• PubChem CID: 50913676
• Molecular Formula: C46H64N6O8S
• Molecular Weight: 861.12 g/mol
• Exact Mass: 860.45
• IUPAC Name: N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(COCCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCCC5)c4)CC3)C2)cs1
• InChI: InChI=1S/C46H64N6O8S/c1-33(2)44-48-38(31-61-44)45(56)51-22-24-60-46(32-51)15-19-50(20-16-46)28-34-7-6-8-35(27-34)29-58-26-25-57-23-14-41(55)52(37-9-4-3-5-10-37)21-18-47-17-13-36-11-12-39(53)42-43(36)59-30-40(54)49-42/h6-8,11-12,27,31,33,37,47,53H,3-5,9-10,13-26,28-30,32H2,1-2H3,(H,49,54)
• InChIKey: FRMNOXOFZYLLIO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 155.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.12
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide (CID 50913676) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide.

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

The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(COCCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCCC5)c4)CC3)C2)cs1.

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

The InChIKey is FRMNOXOFZYLLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N6O8S/c1-33(2)44-48-38(31-61-44)45(56)51-22-24-60-46(32-51)15-19-50(20-16-46)28-34-7-6-8-35(27-34)29-58-26-25-57-23-14-41(55)52(37-9-4-3-5-10-37)21-18-47-17-13-36-11-12-39(53)42-43(36)59-30-40(54)49-42/h6-8,11-12,27,31,33,37,47,53H,3-5,9-10,13-26,28-30,32H2,1-2H3,(H,49,54).

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

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide has a molecular weight of 861.12 g/mol, XLogP of 5.73, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]ethoxy]propanamide is sourced from PubChem (CID 50913676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).