3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide

C27H25N5O3 — CID 134277648

IUPAC3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(-c5cnco5)c4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H25N5O3/c1-2-24(33)31-11-10-27(16-31)13-20(14-27)32-22-9-4-3-8-21(22)29-26(32)30-25(34)19-7-5-6-18(12-19)23-15-28-17-35-23/h2-9,12,15,17,20H,1,10-11,13-14,16H2,(H,29,30,34)
InChIKeySOJIEOAQJTWQFG-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.68
Rot. Bonds5

About 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide

3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide (PubChem CID 134277648) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
PubChem CID134277648
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(-c5cnco5)c4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H25N5O3/c1-2-24(33)31-11-10-27(16-31)13-20(14-27)32-22-9-4-3-8-21(22)29-26(32)30-25(34)19-7-5-6-18(12-19)23-15-28-17-35-23/h2-9,12,15,17,20H,1,10-11,13-14,16H2,(H,29,30,34)
InChIKeySOJIEOAQJTWQFG-UHFFFAOYSA-N
XLogP4.68
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277638
methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 134277741
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrol-3-yl)thiophene-2-carboxamide
CID 159296169
5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 157305362
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide
CID 159019594
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 157210753
N-[5-(1,1-difluoro-2-hydroxyethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide;5-(1-methylpyrrol-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(4-methyl-1H-pyrrol-3-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 161001443
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]furan-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide;5-(furan-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-6-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(2-phenylacetyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 161058804
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
5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440948
N-[1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(3-methylphenyl)pyridine-4-carboxamide
CID 139447854
tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 134277870

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide (CID 134277648) is 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(-c5cnco5)c4)nc4ccccc43)C2)C1.
What is the InChIKey of 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?
The InChIKey is SOJIEOAQJTWQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-2-24(33)31-11-10-27(16-31)13-20(14-27)32-22-9-4-3-8-21(22)29-26(32)30-25(34)19-7-5-6-18(12-19)23-15-28-17-35-23/h2-9,12,15,17,20H,1,10-11,13-14,16H2,(H,29,30,34).
What are the key properties of 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide?
3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide has a molecular weight of 467.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 134277648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).