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

C29H25N5O2S — CID 134277697

IUPAC5-(3-cyanophenyl)-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(-c5cccc(C#N)c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C29H25N5O2S/c1-2-26(35)33-13-12-29(18-33)15-21(16-29)34-23-9-4-3-8-22(23)31-28(34)32-27(36)25-11-10-24(37-25)20-7-5-6-19(14-20)17-30/h2-11,14,21H,1,12-13,15-16,18H2,(H,31,32,36)
InChIKeyHMVGVAPFAUSEKV-UHFFFAOYSA-N
MW507.62 g/mol
LogP5.63
Rot. Bonds5

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

5-(3-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277697) has the molecular formula C29H25N5O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277697
Molecular FormulaC29H25N5O2S
Molecular Weight507.62 g/mol
Exact Mass507.17
IUPAC Name5-(3-cyanophenyl)-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(-c5cccc(C#N)c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C29H25N5O2S/c1-2-26(35)33-13-12-29(18-33)15-21(16-29)34-23-9-4-3-8-22(23)31-28(34)32-27(36)25-11-10-24(37-25)20-7-5-6-19(14-20)17-30/h2-11,14,21H,1,12-13,15-16,18H2,(H,31,32,36)
InChIKeyHMVGVAPFAUSEKV-UHFFFAOYSA-N
XLogP5.63
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-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-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277697) is 5-(3-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-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(-c5cccc(C#N)c5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(3-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is HMVGVAPFAUSEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S/c1-2-26(35)33-13-12-29(18-33)15-21(16-29)34-23-9-4-3-8-22(23)31-28(34)32-27(36)25-11-10-24(37-25)20-7-5-6-19(14-20)17-30/h2-11,14,21H,1,12-13,15-16,18H2,(H,31,32,36).
What are the key properties of 5-(3-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(3-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).