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

C44H62N6O7S — CID 50913529

IUPACN-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
SMILESCCCCN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1C
InChIInChI=1S/C44H62N6O7S/c1-5-6-19-49(22-18-45-17-12-34-10-11-37(51)40-41(34)56-28-38(52)47-40)39(53)14-25-55-24-13-33-8-7-9-35(32(33)4)27-48-20-15-44(16-21-48)30-50(23-26-57-44)43(54)36-29-58-42(46-36)31(2)3/h7-11,29,31,45,51H,5-6,12-28,30H2,1-4H3,(H,47,52)
InChIKeyCIZCLMJWODAGGA-UHFFFAOYSA-N
MW819.08 g/mol
LogP5.53
Rot. Bonds19

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

N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide (PubChem CID 50913529) has the molecular formula C44H62N6O7S and a molecular weight of 819.08 g/mol. Its IUPAC name is N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
PubChem CID50913529
Molecular FormulaC44H62N6O7S
Molecular Weight819.08 g/mol
Exact Mass818.44
IUPAC NameN-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
SMILESCCCCN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1C
InChIInChI=1S/C44H62N6O7S/c1-5-6-19-49(22-18-45-17-12-34-10-11-37(51)40-41(34)56-28-38(52)47-40)39(53)14-25-55-24-13-33-8-7-9-35(32(33)4)27-48-20-15-44(16-21-48)30-50(23-26-57-44)43(54)36-29-58-42(46-36)31(2)3/h7-11,29,31,45,51H,5-6,12-28,30H2,1-4H3,(H,47,52)
InChIKeyCIZCLMJWODAGGA-UHFFFAOYSA-N
XLogP5.53
TPSA145.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.08
LogP ≤ 55.53
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 N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide (CID 50913529) is N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide is CCCCN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1C.
What is the InChIKey of N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The InChIKey is CIZCLMJWODAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N6O7S/c1-5-6-19-49(22-18-45-17-12-34-10-11-37(51)40-41(34)56-28-38(52)47-40)39(53)14-25-55-24-13-33-8-7-9-35(32(33)4)27-48-20-15-44(16-21-48)30-50(23-26-57-44)43(54)36-29-58-42(46-36)31(2)3/h7-11,29,31,45,51H,5-6,12-28,30H2,1-4H3,(H,47,52).
What are the key properties of N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide has a molecular weight of 819.08 g/mol, XLogP of 5.53, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 50913529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).