5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C25H24N6O3S — CID 134277680

IUPAC5-(3-methyl-1,2,4-oxadiazol-5-yl)-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(-c5nc(C)no5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H24N6O3S/c1-3-21(32)30-11-10-25(14-30)12-16(13-25)31-18-7-5-4-6-17(18)27-24(31)28-22(33)19-8-9-20(35-19)23-26-15(2)29-34-23/h3-9,16H,1,10-14H2,2H3,(H,27,28,33)
InChIKeyYMGVIVNBLOXKBY-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.45
Rot. Bonds5

About 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277680) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277680
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name5-(3-methyl-1,2,4-oxadiazol-5-yl)-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(-c5nc(C)no5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H24N6O3S/c1-3-21(32)30-11-10-25(14-30)12-16(13-25)31-18-7-5-4-6-17(18)27-24(31)28-22(33)19-8-9-20(35-19)23-26-15(2)29-34-23/h3-9,16H,1,10-14H2,2H3,(H,27,28,33)
InChIKeyYMGVIVNBLOXKBY-UHFFFAOYSA-N
XLogP4.45
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277680) is 5-(3-methyl-1,2,4-oxadiazol-5-yl)-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-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-methyl-1,2,4-oxadiazol-5-yl)-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(-c5nc(C)no5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is YMGVIVNBLOXKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-3-21(32)30-11-10-25(14-30)12-16(13-25)31-18-7-5-4-6-17(18)27-24(31)28-22(33)19-8-9-20(35-19)23-26-15(2)29-34-23/h3-9,16H,1,10-14H2,2H3,(H,27,28,33).
What are the key properties of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).