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

C23H22F2N4O2S — CID 134277789

IUPAC5-(difluoromethyl)-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)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C23H22F2N4O2S/c1-2-19(30)28-10-9-23(13-28)11-14(12-23)29-16-6-4-3-5-15(16)26-22(29)27-21(31)18-8-7-17(32-18)20(24)25/h2-8,14,20H,1,9-13H2,(H,26,27,31)
InChIKeyUQPCMSBCSBHRAK-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.03
Rot. Bonds5

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

5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277789) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277789
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name5-(difluoromethyl)-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)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C23H22F2N4O2S/c1-2-19(30)28-10-9-23(13-28)11-14(12-23)29-16-6-4-3-5-15(16)26-22(29)27-21(31)18-8-7-17(32-18)20(24)25/h2-8,14,20H,1,9-13H2,(H,26,27,31)
InChIKeyUQPCMSBCSBHRAK-UHFFFAOYSA-N
XLogP5.03
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.03
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-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277789) is 5-(difluoromethyl)-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-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-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)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is UQPCMSBCSBHRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-2-19(30)28-10-9-23(13-28)11-14(12-23)29-16-6-4-3-5-15(16)26-22(29)27-21(31)18-8-7-17(32-18)20(24)25/h2-8,14,20H,1,9-13H2,(H,26,27,31).
What are the key properties of 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).