4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide

C21H26N4O4 — CID 54581476

IUPAC4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)on1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C21H26N4O4/c26-20(17-7-13-28-14-8-17)24-9-4-10-25(12-11-24)21(27)22-19-15-18(29-23-19)16-5-2-1-3-6-16/h1-3,5-6,15,17H,4,7-14H2,(H,22,23,27)
InChIKeyLZTAORLDFXDEFJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.83
Rot. Bonds3

About 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide

4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide (PubChem CID 54581476) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
PubChem CID54581476
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)on1)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C21H26N4O4/c26-20(17-7-13-28-14-8-17)24-9-4-10-25(12-11-24)21(27)22-19-15-18(29-23-19)16-5-2-1-3-6-16/h1-3,5-6,15,17H,4,7-14H2,(H,22,23,27)
InChIKeyLZTAORLDFXDEFJ-UHFFFAOYSA-N
XLogP2.83
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide (CID 54581476) is 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1cc(-c2ccccc2)on1)N1CCCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is LZTAORLDFXDEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-20(17-7-13-28-14-8-17)24-9-4-10-25(12-11-24)21(27)22-19-15-18(29-23-19)16-5-2-1-3-6-16/h1-3,5-6,15,17H,4,7-14H2,(H,22,23,27).
What are the key properties of 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide?
4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxane-4-carbonyl)-N-(5-phenyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 54581476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).