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

C50H66F6N6O12S — CID 51037448

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

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 51037448) has the molecular formula C50H66F6N6O12S and a molecular weight of 1089.16 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-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 51037448
• Molecular Formula: C50H66F6N6O12S
• Molecular Weight: 1089.16 g/mol
• Exact Mass: 1088.44
• IUPAC Name: N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(CCOc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCCC5)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C46H64N6O8S.2C2HF3O2/c1-33(2)44-48-38(31-61-44)45(56)51-24-28-60-46(32-51)16-20-50(21-17-46)23-27-58-37-10-6-7-34(29-37)14-25-57-26-15-41(55)52(36-8-4-3-5-9-36)22-19-47-18-13-35-11-12-39(53)42-43(35)59-30-40(54)49-42;2*3-2(4,5)1(6)7/h6-7,10-12,29,31,33,36,47,53H,3-5,8-9,13-28,30,32H2,1-2H3,(H,49,54);2*(H,6,7)
• InChIKey: DGSPJAGFLMKBSI-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 229.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.16
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 51037448) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

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-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)c1nc(C(=O)N2CCOC3(CCN(CCOc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCCC5)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DGSPJAGFLMKBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N6O8S.2C2HF3O2/c1-33(2)44-48-38(31-61-44)45(56)51-24-28-60-46(32-51)16-20-50(21-17-46)23-27-58-37-10-6-7-34(29-37)14-25-57-26-15-41(55)52(36-8-4-3-5-9-36)22-19-47-18-13-35-11-12-39(53)42-43(35)59-30-40(54)49-42;2*3-2(4,5)1(6)7/h6-7,10-12,29,31,33,36,47,53H,3-5,8-9,13-28,30,32H2,1-2H3,(H,49,54);2*(H,6,7).

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-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1089.16 g/mol, XLogP of 6.90, 19 rotatable bonds, 5 hydrogen bond donors, and 14 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-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 51037448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).