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

C25H23N5O3S — CID 134277790

IUPAC5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H23N5O3S/c1-2-22(31)29-10-9-25(14-29)11-16(12-25)30-18-6-4-3-5-17(18)27-24(30)28-23(32)21-8-7-20(34-21)19-13-26-15-33-19/h2-8,13,15-16H,1,9-12,14H2,(H,27,28,32)
InChIKeyFINZRTUQZUBKBD-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.74
Rot. Bonds5

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

5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277790) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277790
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H23N5O3S/c1-2-22(31)29-10-9-25(14-29)11-16(12-25)30-18-6-4-3-5-17(18)27-24(30)28-23(32)21-8-7-20(34-21)19-13-26-15-33-19/h2-8,13,15-16H,1,9-12,14H2,(H,27,28,32)
InChIKeyFINZRTUQZUBKBD-UHFFFAOYSA-N
XLogP4.74
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1,3-oxazol-2-yl)thiophene-2-carboxamide
CID 25190528
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 25190530
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 25190531
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-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277643
N-[5-(methylamino)-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 134277652
N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-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 134277696
N-[5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-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 134277773
N-[5-fluoro-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 134277800
N-(1-(2-hydroxy-2-methylpropyl)-5-(N-methylbenzamido)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573146
N-(1-(2-hydroxy-2-methylpropyl)-5-((methyl(phenyl)amino)methyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573266
N-(1-(2-hydroxy-2-methylpropyl)-5-((phenylamino)methyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573267
N-(5-((cyclohexyl(methyl)amino)methyl)-1-(2-hydroxy-2-methylpropyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573268

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277790) is 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is FINZRTUQZUBKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-22(31)29-10-9-25(14-29)11-16(12-25)30-18-6-4-3-5-17(18)27-24(30)28-23(32)21-8-7-20(34-21)19-13-26-15-33-19/h2-8,13,15-16H,1,9-12,14H2,(H,27,28,32).
What are the key properties of 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-oxazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).