[1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate

C26H28N6O5 — CID 130424417

IUPAC[1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OC(=O)N5CCOCC5)ccc43)cc2)no1
InChIInChI=1S/C26H28N6O5/c1-26(2,3)22-15-23(30-37-22)29-24(33)28-17-4-6-18(7-5-17)32-16-27-20-14-19(8-9-21(20)32)36-25(34)31-10-12-35-13-11-31/h4-9,14-16H,10-13H2,1-3H3,(H2,28,29,30,33)
InChIKeyKRHNSIWDZALLIO-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.79
Rot. Bonds4

About [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate

[1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate (PubChem CID 130424417) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate
PubChem CID130424417
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC Name[1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OC(=O)N5CCOCC5)ccc43)cc2)no1
InChIInChI=1S/C26H28N6O5/c1-26(2,3)22-15-23(30-37-22)29-24(33)28-17-4-6-18(7-5-17)32-16-27-20-14-19(8-9-21(20)32)36-25(34)31-10-12-35-13-11-31/h4-9,14-16H,10-13H2,1-3H3,(H2,28,29,30,33)
InChIKeyKRHNSIWDZALLIO-UHFFFAOYSA-N
XLogP4.79
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate (CID 130424417) is [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OC(=O)N5CCOCC5)ccc43)cc2)no1.
What is the InChIKey of [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate?
The InChIKey is KRHNSIWDZALLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-26(2,3)22-15-23(30-37-22)29-24(33)28-17-4-6-18(7-5-17)32-16-27-20-14-19(8-9-21(20)32)36-25(34)31-10-12-35-13-11-31/h4-9,14-16H,10-13H2,1-3H3,(H2,28,29,30,33).
What are the key properties of [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate?
[1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 130424417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).