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

C43H57ClN6O7S — CID 50913086

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

3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 50913086) has the molecular formula C43H57ClN6O7S and a molecular weight of 837.48 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
• PubChem CID: 50913086
• Molecular Formula: C43H57ClN6O7S
• Molecular Weight: 837.48 g/mol
• Exact Mass: 836.37
• IUPAC Name: 3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
• SMILES: CCc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCC5)c(Cl)c4)CC3)C2)cs1
• InChI: InChI=1S/C43H57ClN6O7S/c1-2-38-46-35(28-58-38)42(54)49-21-24-57-43(29-49)14-18-48(19-15-43)26-30-7-8-31(34(44)25-30)12-22-55-23-13-39(53)50(33-5-3-4-6-33)20-17-45-16-11-32-9-10-36(51)40-41(32)56-27-37(52)47-40/h7-10,25,28,33,45,51H,2-6,11-24,26-27,29H2,1H3,(H,47,52)
• InChIKey: OEVUXJQCMPWWJZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 145.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.48
LogP ≤ 5	5.46
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-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The IUPAC name of 3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 50913086) is 3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

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

The canonical SMILES for 3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is CCc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCC5)c(Cl)c4)CC3)C2)cs1.

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

The InChIKey is OEVUXJQCMPWWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57ClN6O7S/c1-2-38-46-35(28-58-38)42(54)49-21-24-57-43(29-49)14-18-48(19-15-43)26-30-7-8-31(34(44)25-30)12-22-55-23-13-39(53)50(33-5-3-4-6-33)20-17-45-16-11-32-9-10-36(51)40-41(32)56-27-37(52)47-40/h7-10,25,28,33,45,51H,2-6,11-24,26-27,29H2,1H3,(H,47,52).

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

3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 837.48 g/mol, XLogP of 5.46, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-4-[[4-(2-ethyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 50913086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).