(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide

C26H28N4O4 — CID 30359509

IUPAC(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCc2nc3ccccc3[nH]2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C26H28N4O4/c1-17-20(18(2)34-30-17)16-33-23-12-10-19(15-24(23)32-3)11-13-26(31)27-14-6-9-25-28-21-7-4-5-8-22(21)29-25/h4-5,7-8,10-13,15H,6,9,14,16H2,1-3H3,(H,27,31)(H,28,29)/b13-11+
InChIKeyYYAYVAHJIWRUBB-ACCUITESSA-N
MW460.53 g/mol
LogP4.52
Rot. Bonds10

About (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide

(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 30359509) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
PubChem CID30359509
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCCc2nc3ccccc3[nH]2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C26H28N4O4/c1-17-20(18(2)34-30-17)16-33-23-12-10-19(15-24(23)32-3)11-13-26(31)27-14-6-9-25-28-21-7-4-5-8-22(21)29-25/h4-5,7-8,10-13,15H,6,9,14,16H2,1-3H3,(H,27,31)(H,28,29)/b13-11+
InChIKeyYYAYVAHJIWRUBB-ACCUITESSA-N
XLogP4.52
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 30878871
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-indol-1-ylpropyl)prop-2-enamide
CID 55349372
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 3507020
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 75128807
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 31790795
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
CID 78780148
2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]prop-2-enamide
CID 76871711
(E)-3-(4-acetamidophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]prop-2-enamide
CID 31296407
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78856884
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859878

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide (CID 30359509) is (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCCCc2nc3ccccc3[nH]2)ccc1OCc1c(C)noc1C.
What is the InChIKey of (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is YYAYVAHJIWRUBB-ACCUITESSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17-20(18(2)34-30-17)16-33-23-12-10-19(15-24(23)32-3)11-13-26(31)27-14-6-9-25-28-21-7-4-5-8-22(21)29-25/h4-5,7-8,10-13,15H,6,9,14,16H2,1-3H3,(H,27,31)(H,28,29)/b13-11+.
What are the key properties of (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?
(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 30359509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).