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

C28H26N4O2S — CID 134277858

IUPAC5-phenyl-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(-c5ccccc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H26N4O2S/c1-2-25(33)31-15-14-28(18-31)16-20(17-28)32-22-11-7-6-10-21(22)29-27(32)30-26(34)24-13-12-23(35-24)19-8-4-3-5-9-19/h2-13,20H,1,14-18H2,(H,29,30,34)
InChIKeyQALLXGXAWLTZAF-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.76
Rot. Bonds5

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

5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277858) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277858
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name5-phenyl-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(-c5ccccc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H26N4O2S/c1-2-25(33)31-15-14-28(18-31)16-20(17-28)32-22-11-7-6-10-21(22)29-27(32)30-26(34)24-13-12-23(35-24)19-8-4-3-5-9-19/h2-13,20H,1,14-18H2,(H,29,30,34)
InChIKeyQALLXGXAWLTZAF-UHFFFAOYSA-N
XLogP5.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277858) is 5-phenyl-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-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-phenyl-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(-c5ccccc5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is QALLXGXAWLTZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-2-25(33)31-15-14-28(18-31)16-20(17-28)32-22-11-7-6-10-21(22)29-27(32)30-26(34)24-13-12-23(35-24)19-8-4-3-5-9-19/h2-13,20H,1,14-18H2,(H,29,30,34).
What are the key properties of 5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).