N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide

C25H28N4O4 — CID 177200709

IUPACN-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide
SMILESCCCOCCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)cc3)cc21
InChIInChI=1S/C25H28N4O4/c1-2-10-32-11-9-29-22-13-19(7-8-23(22)33-25(29)31)18-5-3-17(4-6-18)12-21(14-26)28-24(30)20-15-27-16-20/h3-8,13,20-21,27H,2,9-12,15-16H2,1H3,(H,28,30)
InChIKeyINFHRNMFUOIXFS-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.46
Rot. Bonds10

About N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide

N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide (PubChem CID 177200709) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide
PubChem CID177200709
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide
SMILESCCCOCCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)cc3)cc21
InChIInChI=1S/C25H28N4O4/c1-2-10-32-11-9-29-22-13-19(7-8-23(22)33-25(29)31)18-5-3-17(4-6-18)12-21(14-26)28-24(30)20-15-27-16-20/h3-8,13,20-21,27H,2,9-12,15-16H2,1H3,(H,28,30)
InChIKeyINFHRNMFUOIXFS-UHFFFAOYSA-N
XLogP2.46
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide with MolForge

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Related Compounds

tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate
CID 177200827
N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177200574
N-[2-[4-[3-[2-(2-amino-2-oxoethoxy)ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
CID 177200503
CID 170754218
CID 170754218
(2S)-N-[(1S)-1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253879
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
(2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide
CID 170754348
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide
CID 170031046
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 170754401
4-amino-N-[(1S)-1-cyano-2-[4-[3-[2-[3-(2-ethoxyethylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]oxane-4-carboxamide
CID 177200749
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175985983

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide (CID 177200709) is N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide is CCCOCCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)cc3)cc21.
What is the InChIKey of N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide?
The InChIKey is INFHRNMFUOIXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-2-10-32-11-9-29-22-13-19(7-8-23(22)33-25(29)31)18-5-3-17(4-6-18)12-21(14-26)28-24(30)20-15-27-16-20/h3-8,13,20-21,27H,2,9-12,15-16H2,1H3,(H,28,30).
What are the key properties of N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide?
N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 177200709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).