5-(2-methylpyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C27H26N6O2S — CID 134277828

IUPAC5-(2-methylpyrimidin-4-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(-c5ccnc(C)n5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H26N6O2S/c1-3-24(34)32-13-11-27(16-32)14-18(15-27)33-21-7-5-4-6-19(21)30-26(33)31-25(35)23-9-8-22(36-23)20-10-12-28-17(2)29-20/h3-10,12,18H,1,11,13-16H2,2H3,(H,30,31,35)
InChIKeySJYAVQZFEBVYGJ-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.86
Rot. Bonds5

About 5-(2-methylpyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(2-methylpyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277828) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 5-(2-methylpyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-methylpyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277828
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name5-(2-methylpyrimidin-4-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(-c5ccnc(C)n5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H26N6O2S/c1-3-24(34)32-13-11-27(16-32)14-18(15-27)33-21-7-5-4-6-19(21)30-26(33)31-25(35)23-9-8-22(36-23)20-10-12-28-17(2)29-20/h3-10,12,18H,1,11,13-16H2,2H3,(H,30,31,35)
InChIKeySJYAVQZFEBVYGJ-UHFFFAOYSA-N
XLogP4.86
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.86
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

Prn-694
CID 90044055
N-hydroxy-5-((3-phenyl-5,6-dihydroimidazo(1,2-a)pyrazin-7(8H)-yl)carbonyl)thiophene-2-carboxamide
CID 24836811
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11237786
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-phenylthiophene-2-carboxamide
CID 11341428
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-4-yl)thiophene-2-carboxamide
CID 11489351
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 25190510
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-acetylthiophene-2-carboxamide
CID 25190522
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-3-yl)thiophene-2-carboxamide
CID 25190527
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 25190532
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyrazin-2-yl)thiophene-2-carboxamide
CID 25190535
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyrrolidin-1-yl)thiophene-2-carboxamide
CID 25190536
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(piperidin-1-yl)thiophene-2-carboxamide
CID 25190537

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpyrimidin-4-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-(2-methylpyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277828) is 5-(2-methylpyrimidin-4-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-(2-methylpyrimidin-4-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-(2-methylpyrimidin-4-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(-c5ccnc(C)n5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(2-methylpyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is SJYAVQZFEBVYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-3-24(34)32-13-11-27(16-32)14-18(15-27)33-21-7-5-4-6-19(21)30-26(33)31-25(35)23-9-8-22(36-23)20-10-12-28-17(2)29-20/h3-10,12,18H,1,11,13-16H2,2H3,(H,30,31,35).
What are the key properties of 5-(2-methylpyrimidin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-methylpyrimidin-4-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 498.61 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrimidin-4-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 134277828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).