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

C42H57ClN6O7S — CID 51038080

IUPAC3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCCCCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CC)CCNCCc5ccc(O)c6c5OCC(=O)N6)c4Cl)CC3)C2)cs1
InChIInChI=1S/C42H57ClN6O7S/c1-3-5-9-36-45-33(28-57-36)41(53)49-22-25-56-42(29-49)15-19-47(20-16-42)26-32-8-6-7-30(38(32)43)13-23-54-24-14-37(52)48(4-2)21-18-44-17-12-31-10-11-34(50)39-40(31)55-27-35(51)46-39/h6-8,10-11,28,44,50H,3-5,9,12-27,29H2,1-2H3,(H,46,51)
InChIKeyPCPQZIWELQYZPC-UHFFFAOYSA-N
MW825.47 g/mol
LogP5.31
Rot. Bonds19

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

3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 51038080) has the molecular formula C42H57ClN6O7S and a molecular weight of 825.47 g/mol. Its IUPAC name is 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID51038080
Molecular FormulaC42H57ClN6O7S
Molecular Weight825.47 g/mol
Exact Mass824.37
IUPAC Name3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCCCCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CC)CCNCCc5ccc(O)c6c5OCC(=O)N6)c4Cl)CC3)C2)cs1
InChIInChI=1S/C42H57ClN6O7S/c1-3-5-9-36-45-33(28-57-36)41(53)49-22-25-56-42(29-49)15-19-47(20-16-42)26-32-8-6-7-30(38(32)43)13-23-54-24-14-37(52)48(4-2)21-18-44-17-12-31-10-11-34(50)39-40(31)55-27-35(51)46-39/h6-8,10-11,28,44,50H,3-5,9,12-27,29H2,1-2H3,(H,46,51)
InChIKeyPCPQZIWELQYZPC-UHFFFAOYSA-N
XLogP5.31
TPSA145.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.47
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 51038080) is 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is CCCCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CC)CCNCCc5ccc(O)c6c5OCC(=O)N6)c4Cl)CC3)C2)cs1.
What is the InChIKey of 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is PCPQZIWELQYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57ClN6O7S/c1-3-5-9-36-45-33(28-57-36)41(53)49-22-25-56-42(29-49)15-19-47(20-16-42)26-32-8-6-7-30(38(32)43)13-23-54-24-14-37(52)48(4-2)21-18-44-17-12-31-10-11-34(50)39-40(31)55-27-35(51)46-39/h6-8,10-11,28,44,50H,3-5,9,12-27,29H2,1-2H3,(H,46,51).
What are the key properties of 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 825.47 g/mol, XLogP of 5.31, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[4-(2-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-chlorophenyl]ethoxy]-N-ethyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 51038080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).