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

C25H27N5O3S — CID 134277606

IUPAC5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)NCC)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H27N5O3S/c1-3-21(31)29-12-11-25(15-29)13-16(14-25)30-18-8-6-5-7-17(18)27-24(30)28-23(33)20-10-9-19(34-20)22(32)26-4-2/h3,5-10,16H,1,4,11-15H2,2H3,(H,26,32)(H,27,28,33)
InChIKeyDPIFGUKPQIBTRZ-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.84
Rot. Bonds6

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

5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide (PubChem CID 134277606) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide
PubChem CID134277606
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)NCC)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H27N5O3S/c1-3-21(31)29-12-11-25(15-29)13-16(14-25)30-18-8-6-5-7-17(18)27-24(30)28-23(33)20-10-9-19(34-20)22(32)26-4-2/h3,5-10,16H,1,4,11-15H2,2H3,(H,26,32)(H,27,28,33)
InChIKeyDPIFGUKPQIBTRZ-UHFFFAOYSA-N
XLogP3.84
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.84
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-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide?
The IUPAC name of 5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide (CID 134277606) is 5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)NCC)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide?
The InChIKey is DPIFGUKPQIBTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-3-21(31)29-12-11-25(15-29)13-16(14-25)30-18-8-6-5-7-17(18)27-24(30)28-23(33)20-10-9-19(34-20)22(32)26-4-2/h3,5-10,16H,1,4,11-15H2,2H3,(H,26,32)(H,27,28,33).
What are the key properties of 5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide?
5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-2-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 134277606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).