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

C28H27N5O3S — CID 134277860

IUPAC5-(2-methoxy-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(OC)c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H27N5O3S/c1-3-25(34)32-13-11-28(17-32)15-19(16-28)33-21-7-5-4-6-20(21)30-27(33)31-26(35)23-9-8-22(37-23)18-10-12-29-24(14-18)36-2/h3-10,12,14,19H,1,11,13,15-17H2,2H3,(H,30,31,35)
InChIKeyOZAGVJOYZGRSJN-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.16
Rot. Bonds6

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

5-(2-methoxy-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277860) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 5-(2-methoxy-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-methoxy-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277860
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC Name5-(2-methoxy-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(OC)c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H27N5O3S/c1-3-25(34)32-13-11-28(17-32)15-19(16-28)33-21-7-5-4-6-20(21)30-27(33)31-26(35)23-9-8-22(37-23)18-10-12-29-24(14-18)36-2/h3-10,12,14,19H,1,11,13,15-17H2,2H3,(H,30,31,35)
InChIKeyOZAGVJOYZGRSJN-UHFFFAOYSA-N
XLogP5.16
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-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-methoxy-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277860) is 5-(2-methoxy-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-methoxy-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-methoxy-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(OC)c5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is OZAGVJOYZGRSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-3-25(34)32-13-11-28(17-32)15-19(16-28)33-21-7-5-4-6-20(21)30-27(33)31-26(35)23-9-8-22(37-23)18-10-12-29-24(14-18)36-2/h3-10,12,14,19H,1,11,13,15-17H2,2H3,(H,30,31,35).
What are the key properties of 5-(2-methoxy-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-methoxy-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 513.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-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 134277860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).