4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide

C26H31N5O3 — CID 171638515

IUPAC4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide
SMILESCc1noc(C)c1-c1cc(N)c2ncn(Cc3cccc(OCCCC(=O)NC(C)C)c3)c2c1
InChIInChI=1S/C26H31N5O3/c1-16(2)29-24(32)9-6-10-33-21-8-5-7-19(11-21)14-31-15-28-26-22(27)12-20(13-23(26)31)25-17(3)30-34-18(25)4/h5,7-8,11-13,15-16H,6,9-10,14,27H2,1-4H3,(H,29,32)
InChIKeyNGWWXGWCNKBLDC-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.62
Rot. Bonds9

About 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide

4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide (PubChem CID 171638515) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide
PubChem CID171638515
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide
SMILESCc1noc(C)c1-c1cc(N)c2ncn(Cc3cccc(OCCCC(=O)NC(C)C)c3)c2c1
InChIInChI=1S/C26H31N5O3/c1-16(2)29-24(32)9-6-10-33-21-8-5-7-19(11-21)14-31-15-28-26-22(27)12-20(13-23(26)31)25-17(3)30-34-18(25)4/h5,7-8,11-13,15-16H,6,9-10,14,27H2,1-4H3,(H,29,32)
InChIKeyNGWWXGWCNKBLDC-UHFFFAOYSA-N
XLogP4.62
TPSA108.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

PF-Cbp1
CID 119081417
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole
CID 121237855
3-(4-(2-(5-(3,5-Dimethyl-4-isoxazolyl)-1-(2-(4-morpholinyl)ethyl)-1H-benzimidazol-2-yl)ethyl)phenoxy)-N,N-dimethyl-1-propanamine
CID 121237857
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-[2-(4-ethoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine
CID 137319664
1-benzyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-amine
CID 86566737
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine
CID 121414854
N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562171
N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562279
N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
CID 117634689
US10889571, Example 219
CID 146508302
4-[3-[(4-Methoxyphenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667409
3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]-N,N-dimethylbenzamide
CID 90667417

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide?
The IUPAC name of 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide (CID 171638515) is 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide?
The canonical SMILES for 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide is Cc1noc(C)c1-c1cc(N)c2ncn(Cc3cccc(OCCCC(=O)NC(C)C)c3)c2c1.
What is the InChIKey of 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide?
The InChIKey is NGWWXGWCNKBLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16(2)29-24(32)9-6-10-33-21-8-5-7-19(11-21)14-31-15-28-26-22(27)12-20(13-23(26)31)25-17(3)30-34-18(25)4/h5,7-8,11-13,15-16H,6,9-10,14,27H2,1-4H3,(H,29,32).
What are the key properties of 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide?
4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide has a molecular weight of 461.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylbutanamide is sourced from PubChem (CID 171638515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).