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

C47H66N6O7S — CID 51037451

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

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide (PubChem CID 51037451) has the molecular formula C47H66N6O7S and a molecular weight of 859.15 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide
• PubChem CID: 51037451
• Molecular Formula: C47H66N6O7S
• Molecular Weight: 859.15 g/mol
• Exact Mass: 858.47
• IUPAC Name: N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCCCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCCC5)c4)CC3)C2)cs1
• InChI: InChI=1S/C47H66N6O7S/c1-34(2)45-49-39(32-61-45)46(57)52-25-28-60-47(33-52)18-22-51(23-19-47)30-36-11-8-10-35(29-36)9-6-7-26-58-27-17-42(56)53(38-12-4-3-5-13-38)24-21-48-20-16-37-14-15-40(54)43-44(37)59-31-41(55)50-43/h8,10-11,14-15,29,32,34,38,48,54H,3-7,9,12-13,16-28,30-31,33H2,1-2H3,(H,50,55)
• InChIKey: QAPRRHRTCOHWHC-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 145.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.15
LogP ≤ 5	6.53
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 N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide?

The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide (CID 51037451) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]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-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide?

The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCCCOCCC(=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-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide?

The InChIKey is QAPRRHRTCOHWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N6O7S/c1-34(2)45-49-39(32-61-45)46(57)52-25-28-60-47(33-52)18-22-51(23-19-47)30-36-11-8-10-35(29-36)9-6-7-26-58-27-17-42(56)53(38-12-4-3-5-13-38)24-21-48-20-16-37-14-15-40(54)43-44(37)59-31-41(55)50-43/h8,10-11,14-15,29,32,34,38,48,54H,3-7,9,12-13,16-28,30-31,33H2,1-2H3,(H,50,55).

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

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide has a molecular weight of 859.15 g/mol, XLogP of 6.53, 19 rotatable bonds, 3 hydrogen bond donors, and 11 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-[4-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]butoxy]propanamide is sourced from PubChem (CID 51037451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).