5-(3-methylimidazol-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C26H26N6O2S — CID 134277682

IUPAC5-(3-methylimidazol-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(-c5cncn5C)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H26N6O2S/c1-3-23(33)31-11-10-26(15-31)12-17(13-26)32-19-7-5-4-6-18(19)28-25(32)29-24(34)22-9-8-21(35-22)20-14-27-16-30(20)2/h3-9,14,16-17H,1,10-13,15H2,2H3,(H,28,29,34)
InChIKeyWQIKESWJRYQGPJ-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.49
Rot. Bonds5

About 5-(3-methylimidazol-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(3-methylimidazol-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277682) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 5-(3-methylimidazol-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-(3-methylimidazol-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277682
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name5-(3-methylimidazol-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(-c5cncn5C)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H26N6O2S/c1-3-23(33)31-11-10-26(15-31)12-17(13-26)32-19-7-5-4-6-18(19)28-25(32)29-24(34)22-9-8-21(35-22)20-14-27-16-30(20)2/h3-9,14,16-17H,1,10-13,15H2,2H3,(H,28,29,34)
InChIKeyWQIKESWJRYQGPJ-UHFFFAOYSA-N
XLogP4.49
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-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-(3-methylimidazol-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277682) is 5-(3-methylimidazol-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-(3-methylimidazol-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-(3-methylimidazol-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(-c5cncn5C)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is WQIKESWJRYQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-3-23(33)31-11-10-26(15-31)12-17(13-26)32-19-7-5-4-6-18(19)28-25(32)29-24(34)22-9-8-21(35-22)20-14-27-16-30(20)2/h3-9,14,16-17H,1,10-13,15H2,2H3,(H,28,29,34).
What are the key properties of 5-(3-methylimidazol-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(3-methylimidazol-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 486.60 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylimidazol-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 134277682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).