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

C24H24F2N4O2S — CID 134277780

IUPAC5-(1,1-difluoroethyl)-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(C)(F)F)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C24H24F2N4O2S/c1-3-20(31)29-11-10-24(14-29)12-15(13-24)30-17-7-5-4-6-16(17)27-22(30)28-21(32)18-8-9-19(33-18)23(2,25)26/h3-9,15H,1,10-14H2,2H3,(H,27,28,32)
InChIKeyCYGPGKKCJOVFQJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.20
Rot. Bonds5

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

5-(1,1-difluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277780) has the molecular formula C24H24F2N4O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-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-difluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277780
Molecular FormulaC24H24F2N4O2S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name5-(1,1-difluoroethyl)-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(C)(F)F)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C24H24F2N4O2S/c1-3-20(31)29-11-10-24(14-29)12-15(13-24)30-17-7-5-4-6-16(17)27-22(30)28-21(32)18-8-9-19(33-18)23(2,25)26/h3-9,15H,1,10-14H2,2H3,(H,27,28,32)
InChIKeyCYGPGKKCJOVFQJ-UHFFFAOYSA-N
XLogP5.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.20
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-(1,1-difluoroethyl)-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-difluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277780) is 5-(1,1-difluoroethyl)-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-difluoroethyl)-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-difluoroethyl)-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(C)(F)F)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(1,1-difluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is CYGPGKKCJOVFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2S/c1-3-20(31)29-11-10-24(14-29)12-15(13-24)30-17-7-5-4-6-16(17)27-22(30)28-21(32)18-8-9-19(33-18)23(2,25)26/h3-9,15H,1,10-14H2,2H3,(H,27,28,32).
What are the key properties of 5-(1,1-difluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(1,1-difluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).