4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide

C29H27N5O4 — CID 67686848

IUPAC4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESCc1cc(COc2ccc3nc(-c4ccc(C(=O)Nc5ccc(N6CCOCC6)cc5)cc4)[nH]c3c2)no1
InChIInChI=1S/C29H27N5O4/c1-19-16-23(33-38-19)18-37-25-10-11-26-27(17-25)32-28(31-26)20-2-4-21(5-3-20)29(35)30-22-6-8-24(9-7-22)34-12-14-36-15-13-34/h2-11,16-17H,12-15,18H2,1H3,(H,30,35)(H,31,32)
InChIKeyRKPGEDXIXPUROL-UHFFFAOYSA-N
MW509.57 g/mol
LogP5.19
Rot. Bonds7

About 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide

4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 67686848) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
PubChem CID67686848
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Name4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESCc1cc(COc2ccc3nc(-c4ccc(C(=O)Nc5ccc(N6CCOCC6)cc5)cc4)[nH]c3c2)no1
InChIInChI=1S/C29H27N5O4/c1-19-16-23(33-38-19)18-37-25-10-11-26-27(17-25)32-28(31-26)20-2-4-21(5-3-20)29(35)30-22-6-8-24(9-7-22)34-12-14-36-15-13-34/h2-11,16-17H,12-15,18H2,1H3,(H,30,35)(H,31,32)
InChIKeyRKPGEDXIXPUROL-UHFFFAOYSA-N
XLogP5.19
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide (CID 67686848) is 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide is Cc1cc(COc2ccc3nc(-c4ccc(C(=O)Nc5ccc(N6CCOCC6)cc5)cc4)[nH]c3c2)no1.
What is the InChIKey of 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is RKPGEDXIXPUROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-19-16-23(33-38-19)18-37-25-10-11-26-27(17-25)32-28(31-26)20-2-4-21(5-3-20)29(35)30-22-6-8-24(9-7-22)34-12-14-36-15-13-34/h2-11,16-17H,12-15,18H2,1H3,(H,30,35)(H,31,32).
What are the key properties of 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide?
4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 509.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-benzimidazol-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 67686848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).