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

C24H24F2N4O3S — CID 134277650

IUPAC5-(1,1-difluoro-2-hydroxyethyl)-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(C(F)(F)CO)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C24H24F2N4O3S/c1-2-20(32)29-10-9-23(13-29)11-15(12-23)30-17-6-4-3-5-16(17)27-22(30)28-21(33)18-7-8-19(34-18)24(25,26)14-31/h2-8,15,31H,1,9-14H2,(H,27,28,33)
InChIKeyMRGLBSPRZPRKAI-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.17
Rot. Bonds6

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

5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277650) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is 5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277650
Molecular FormulaC24H24F2N4O3S
Molecular Weight486.54 g/mol
Exact Mass486.15
IUPAC Name5-(1,1-difluoro-2-hydroxyethyl)-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(C(F)(F)CO)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C24H24F2N4O3S/c1-2-20(32)29-10-9-23(13-29)11-15(12-23)30-17-6-4-3-5-16(17)27-22(30)28-21(33)18-7-8-19(34-18)24(25,26)14-31/h2-8,15,31H,1,9-14H2,(H,27,28,33)
InChIKeyMRGLBSPRZPRKAI-UHFFFAOYSA-N
XLogP4.17
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
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-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277650) is 5-(1,1-difluoro-2-hydroxyethyl)-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-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1,1-difluoro-2-hydroxyethyl)-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(C(F)(F)CO)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is MRGLBSPRZPRKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c1-2-20(32)29-10-9-23(13-29)11-15(12-23)30-17-6-4-3-5-16(17)27-22(30)28-21(33)18-7-8-19(34-18)24(25,26)14-31/h2-8,15,31H,1,9-14H2,(H,27,28,33).
What are the key properties of 5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).