N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide

C28H25N7O2S — CID 134277668

IUPACN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc6[nH]ncc56)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H25N7O2S/c1-2-24(36)34-12-10-28(16-34)13-17(14-28)35-21-6-4-3-5-20(21)31-27(35)32-26(37)23-8-7-22(38-23)18-9-11-29-25-19(18)15-30-33-25/h2-9,11,15,17H,1,10,12-14,16H2,(H,29,30,33)(H,31,32,37)
InChIKeyOXVXVYNMDOKNGH-UHFFFAOYSA-N
MW523.62 g/mol
LogP5.03
Rot. Bonds5

About N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 134277668) has the molecular formula C28H25N7O2S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID134277668
Molecular FormulaC28H25N7O2S
Molecular Weight523.62 g/mol
Exact Mass523.18
IUPAC NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc6[nH]ncc56)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C28H25N7O2S/c1-2-24(36)34-12-10-28(16-34)13-17(14-28)35-21-6-4-3-5-20(21)31-27(35)32-26(37)23-8-7-22(38-23)18-9-11-29-25-19(18)15-30-33-25/h2-9,11,15,17H,1,10,12-14,16H2,(H,29,30,33)(H,31,32,37)
InChIKeyOXVXVYNMDOKNGH-UHFFFAOYSA-N
XLogP5.03
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 55.03
H-Bond Donors ≤ 52
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 N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide (CID 134277668) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-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-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc6[nH]ncc56)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-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is OXVXVYNMDOKNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2S/c1-2-24(36)34-12-10-28(16-34)13-17(14-28)35-21-6-4-3-5-20(21)31-27(35)32-26(37)23-8-7-22(38-23)18-9-11-29-25-19(18)15-30-33-25/h2-9,11,15,17H,1,10,12-14,16H2,(H,29,30,33)(H,31,32,37).
What are the key properties of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide?
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1H-pyrazolo[3,4-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 134277668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).