2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide

C22H25N5O2S — CID 134277600

IUPAC2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide
SMILESCCNC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2C2CC3(CCNC3)C2)s1
InChIInChI=1S/C22H25N5O2S/c1-2-24-19(28)17-7-8-18(30-17)20(29)26-21-25-15-5-3-4-6-16(15)27(21)14-11-22(12-14)9-10-23-13-22/h3-8,14,23H,2,9-13H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyLVNGHXCKEPDUFN-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.41
Rot. Bonds5

About 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide

2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide (PubChem CID 134277600) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide
PubChem CID134277600
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide
SMILESCCNC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2C2CC3(CCNC3)C2)s1
InChIInChI=1S/C22H25N5O2S/c1-2-24-19(28)17-7-8-18(30-17)20(29)26-21-25-15-5-3-4-6-16(15)27(21)14-11-22(12-14)9-10-23-13-22/h3-8,14,23H,2,9-13H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyLVNGHXCKEPDUFN-UHFFFAOYSA-N
XLogP3.41
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide (CID 134277600) is 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide is CCNC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2C2CC3(CCNC3)C2)s1.
What is the InChIKey of 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide?
The InChIKey is LVNGHXCKEPDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-2-24-19(28)17-7-8-18(30-17)20(29)26-21-25-15-5-3-4-6-16(15)27(21)14-11-22(12-14)9-10-23-13-22/h3-8,14,23H,2,9-13H2,1H3,(H,24,28)(H,25,26,29).
What are the key properties of 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide?
2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-N-ethylthiophene-2,5-dicarboxamide is sourced from PubChem (CID 134277600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).