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

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

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 142287294) has the molecular formula C25H26F2N4O3S and a molecular weight of 500.57 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name	5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID	142287294
Molecular Formula	C25H26F2N4O3S
Molecular Weight	500.57 g/mol
Exact Mass	500.17
IUPAC Name	5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILES	C=CC(=O)N1CCC2(CC(Cn3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CO)ccc43)C2)C1
InChI	InChI=1S/C25H26F2N4O3S/c1-2-21(33)30-8-7-25(14-30)10-16(11-25)12-31-18-4-3-15(13-32)9-17(18)28-24(31)29-23(34)20-6-5-19(35-20)22(26)27/h2-6,9,16,22,32H,1,7-8,10-14H2,(H,28,29,34)
InChIKey	MWJFDGWRKQPIKF-UHFFFAOYSA-N
XLogP	4.59
TPSA	87.46 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 142287294) is 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(Cn3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CO)ccc43)C2)C1.

What is the InChIKey of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is MWJFDGWRKQPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3S/c1-2-21(33)30-8-7-25(14-30)10-16(11-25)12-31-18-4-3-15(13-32)9-17(18)28-24(31)29-23(34)20-6-5-19(35-20)22(26)27/h2-6,9,16,22,32H,1,7-8,10-14H2,(H,28,29,34).

What are the key properties of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide?

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)methyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142287294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).