5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C28H27N5O2S — CID 134277821

IUPAC5-(2-methyl-4-pyridinyl)-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(-c5ccnc(C)c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H27N5O2S/c1-3-25(34)32-13-11-28(17-32)15-20(16-28)33-22-7-5-4-6-21(22)30-27(33)31-26(35)24-9-8-23(36-24)19-10-12-29-18(2)14-19/h3-10,12,14,20H,1,11,13,15-17H2,2H3,(H,30,31,35)
InChIKeyAKAMMFZEIZKQBD-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.46
Rot. Bonds5

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

5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277821) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277821
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name5-(2-methyl-4-pyridinyl)-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(-c5ccnc(C)c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H27N5O2S/c1-3-25(34)32-13-11-28(17-32)15-20(16-28)33-22-7-5-4-6-21(22)30-27(33)31-26(35)24-9-8-23(36-24)19-10-12-29-18(2)14-19/h3-10,12,14,20H,1,11,13,15-17H2,2H3,(H,30,31,35)
InChIKeyAKAMMFZEIZKQBD-UHFFFAOYSA-N
XLogP5.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.46
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 5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277821) is 5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-methyl-4-pyridinyl)-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(-c5ccnc(C)c5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is AKAMMFZEIZKQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-3-25(34)32-13-11-28(17-32)15-20(16-28)33-22-7-5-4-6-21(22)30-27(33)31-26(35)24-9-8-23(36-24)19-10-12-29-18(2)14-19/h3-10,12,14,20H,1,11,13,15-17H2,2H3,(H,30,31,35).
What are the key properties of 5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).