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

C26H27N5O3S — CID 134277679

IUPAC5-(2-oxopyrrolidin-1-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(N5CCCC5=O)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H27N5O3S/c1-2-21(32)29-13-11-26(16-29)14-17(15-26)31-19-7-4-3-6-18(19)27-25(31)28-24(34)20-9-10-23(35-20)30-12-5-8-22(30)33/h2-4,6-7,9-10,17H,1,5,8,11-16H2,(H,27,28,34)
InChIKeyFKBBYUQWEWBQAS-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.22
Rot. Bonds5

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

5-(2-oxopyrrolidin-1-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277679) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-(2-oxopyrrolidin-1-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-oxopyrrolidin-1-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277679
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name5-(2-oxopyrrolidin-1-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(N5CCCC5=O)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H27N5O3S/c1-2-21(32)29-13-11-26(16-29)14-17(15-26)31-19-7-4-3-6-18(19)27-25(31)28-24(34)20-9-10-23(35-20)30-12-5-8-22(30)33/h2-4,6-7,9-10,17H,1,5,8,11-16H2,(H,27,28,34)
InChIKeyFKBBYUQWEWBQAS-UHFFFAOYSA-N
XLogP4.22
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.22
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-(2-oxopyrrolidin-1-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-oxopyrrolidin-1-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277679) is 5-(2-oxopyrrolidin-1-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-oxopyrrolidin-1-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-oxopyrrolidin-1-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(N5CCCC5=O)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(2-oxopyrrolidin-1-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is FKBBYUQWEWBQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-2-21(32)29-13-11-26(16-29)14-17(15-26)31-19-7-4-3-6-18(19)27-25(31)28-24(34)20-9-10-23(35-20)30-12-5-8-22(30)33/h2-4,6-7,9-10,17H,1,5,8,11-16H2,(H,27,28,34).
What are the key properties of 5-(2-oxopyrrolidin-1-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-oxopyrrolidin-1-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 489.60 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxopyrrolidin-1-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 134277679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).