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

C27H26N6O2S — CID 134277647

IUPAC5-(2-amino-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(N)c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H26N6O2S/c1-2-24(34)32-12-10-27(16-32)14-18(15-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-8-7-21(36-22)17-9-11-29-23(28)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H2,28,29)(H,30,31,35)
InChIKeyWPFZWTKQXNTKQJ-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.73
Rot. Bonds5

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

5-(2-amino-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277647) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 5-(2-amino-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-amino-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277647
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name5-(2-amino-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(N)c5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H26N6O2S/c1-2-24(34)32-12-10-27(16-32)14-18(15-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-8-7-21(36-22)17-9-11-29-23(28)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H2,28,29)(H,30,31,35)
InChIKeyWPFZWTKQXNTKQJ-UHFFFAOYSA-N
XLogP4.73
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.73
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 5-(2-amino-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-amino-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277647) is 5-(2-amino-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-amino-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-amino-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(N)c5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(2-amino-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is WPFZWTKQXNTKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-2-24(34)32-12-10-27(16-32)14-18(15-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-8-7-21(36-22)17-9-11-29-23(28)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H2,28,29)(H,30,31,35).
What are the key properties of 5-(2-amino-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-amino-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 498.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-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 134277647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).