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

C25H27N5O3S — CID 134277764

IUPAC5-(propanoylamino)-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(NC(=O)CC)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H27N5O3S/c1-3-20(31)27-21-10-9-19(34-21)23(33)28-24-26-17-7-5-6-8-18(17)30(24)16-13-25(14-16)11-12-29(15-25)22(32)4-2/h4-10,16H,2-3,11-15H2,1H3,(H,27,31)(H,26,28,33)
InChIKeyIURZLQRYJRVUAA-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.44
Rot. Bonds6

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

5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277764) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277764
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name5-(propanoylamino)-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(NC(=O)CC)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H27N5O3S/c1-3-20(31)27-21-10-9-19(34-21)23(33)28-24-26-17-7-5-6-8-18(17)30(24)16-13-25(14-16)11-12-29(15-25)22(32)4-2/h4-10,16H,2-3,11-15H2,1H3,(H,27,31)(H,26,28,33)
InChIKeyIURZLQRYJRVUAA-UHFFFAOYSA-N
XLogP4.44
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277764) is 5-(propanoylamino)-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-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(propanoylamino)-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(NC(=O)CC)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is IURZLQRYJRVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-3-20(31)27-21-10-9-19(34-21)23(33)28-24-26-17-7-5-6-8-18(17)30(24)16-13-25(14-16)11-12-29(15-25)22(32)4-2/h4-10,16H,2-3,11-15H2,1H3,(H,27,31)(H,26,28,33).
What are the key properties of 5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propanoylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).