N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide

C25H24N6O4 — CID 118223942

IUPACN-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCOCC(n2c(NC(=O)c3ccccc3)nc3cccc(-c4nc(C)no4)c32)C1
InChIInChI=1S/C25H24N6O4/c1-3-21(32)30-12-13-34-15-18(14-30)31-22-19(24-26-16(2)29-35-24)10-7-11-20(22)27-25(31)28-23(33)17-8-5-4-6-9-17/h3-11,18H,1,12-15H2,2H3,(H,27,28,33)
InChIKeyUATYZQVACZUKKO-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.23
Rot. Bonds5

About N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide

N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide (PubChem CID 118223942) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide
PubChem CID118223942
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC NameN-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCOCC(n2c(NC(=O)c3ccccc3)nc3cccc(-c4nc(C)no4)c32)C1
InChIInChI=1S/C25H24N6O4/c1-3-21(32)30-12-13-34-15-18(14-30)31-22-19(24-26-16(2)29-35-24)10-7-11-20(22)27-25(31)28-23(33)17-8-5-4-6-9-17/h3-11,18H,1,12-15H2,2H3,(H,27,28,33)
InChIKeyUATYZQVACZUKKO-UHFFFAOYSA-N
XLogP3.23
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide (CID 118223942) is N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide is C=CC(=O)N1CCOCC(n2c(NC(=O)c3ccccc3)nc3cccc(-c4nc(C)no4)c32)C1.
What is the InChIKey of N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide?
The InChIKey is UATYZQVACZUKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-3-21(32)30-12-13-34-15-18(14-30)31-22-19(24-26-16(2)29-35-24)10-7-11-20(22)27-25(31)28-23(33)17-8-5-4-6-9-17/h3-11,18H,1,12-15H2,2H3,(H,27,28,33).
What are the key properties of N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide?
N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide has a molecular weight of 472.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-prop-2-enoyl-1,4-oxazepan-6-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 118223942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).