N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide

C27H25N5O2S — CID 134277607

IUPACN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccncc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H25N5O2S/c1-2-24(33)31-14-11-27(17-31)15-19(16-27)32-21-6-4-3-5-20(21)29-26(32)30-25(34)23-8-7-22(35-23)18-9-12-28-13-10-18/h2-10,12-13,19H,1,11,14-17H2,(H,29,30,34)
InChIKeyQBTKIUOSXLNHIK-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.15
Rot. Bonds5

About N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide (PubChem CID 134277607) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
PubChem CID134277607
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccncc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H25N5O2S/c1-2-24(33)31-14-11-27(17-31)15-19(16-27)32-21-6-4-3-5-20(21)29-26(32)30-25(34)23-8-7-22(35-23)18-9-12-28-13-10-18/h2-10,12-13,19H,1,11,14-17H2,(H,29,30,34)
InChIKeyQBTKIUOSXLNHIK-UHFFFAOYSA-N
XLogP5.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide (CID 134277607) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccncc5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The InChIKey is QBTKIUOSXLNHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-2-24(33)31-14-11-27(17-31)15-19(16-27)32-21-6-4-3-5-20(21)29-26(32)30-25(34)23-8-7-22(35-23)18-9-12-28-13-10-18/h2-10,12-13,19H,1,11,14-17H2,(H,29,30,34).
What are the key properties of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide has a molecular weight of 483.60 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 134277607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).