N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide

C24H24N4O3 — CID 53322873

IUPACN-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
SMILESN#CCNC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIInChI=1S/C24H24N4O3/c25-10-11-26-24(29)20-3-1-2-19(14-20)22-15-23(31-28-22)18-6-4-17(5-7-18)16-27-21-8-12-30-13-9-21/h1-7,14-15,21,27H,8-9,11-13,16H2,(H,26,29)
InChIKeyKLLMAOKFQYIYBE-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.53
Rot. Bonds7

About N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide

N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide (PubChem CID 53322873) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
PubChem CID53322873
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
SMILESN#CCNC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIInChI=1S/C24H24N4O3/c25-10-11-26-24(29)20-3-1-2-19(14-20)22-15-23(31-28-22)18-6-4-17(5-7-18)16-27-21-8-12-30-13-9-21/h1-7,14-15,21,27H,8-9,11-13,16H2,(H,26,29)
InChIKeyKLLMAOKFQYIYBE-UHFFFAOYSA-N
XLogP3.53
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide (CID 53322873) is N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide is N#CCNC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1.
What is the InChIKey of N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The InChIKey is KLLMAOKFQYIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c25-10-11-26-24(29)20-3-1-2-19(14-20)22-15-23(31-28-22)18-6-4-17(5-7-18)16-27-21-8-12-30-13-9-21/h1-7,14-15,21,27H,8-9,11-13,16H2,(H,26,29).
What are the key properties of N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide has a molecular weight of 416.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 53322873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).