N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide

C26H24N6O2S — CID 142287370

IUPACN-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide
SMILESC=CC(=O)N1CC2CC(n3c(NC(=O)c4ccc(-c5cccnn5)s4)nc4ccccc43)CC2C1
InChIInChI=1S/C26H24N6O2S/c1-2-24(33)31-14-16-12-18(13-17(16)15-31)32-21-8-4-3-6-19(21)28-26(32)29-25(34)23-10-9-22(35-23)20-7-5-11-27-30-20/h2-11,16-18H,1,12-15H2,(H,28,29,34)
InChIKeyWSQAGBKFOPKAPQ-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.40
Rot. Bonds5

About N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide

N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide (PubChem CID 142287370) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide
PubChem CID142287370
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC NameN-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide
SMILESC=CC(=O)N1CC2CC(n3c(NC(=O)c4ccc(-c5cccnn5)s4)nc4ccccc43)CC2C1
InChIInChI=1S/C26H24N6O2S/c1-2-24(33)31-14-16-12-18(13-17(16)15-31)32-21-8-4-3-6-19(21)28-26(32)29-25(34)23-10-9-22(35-23)20-7-5-11-27-30-20/h2-11,16-18H,1,12-15H2,(H,28,29,34)
InChIKeyWSQAGBKFOPKAPQ-UHFFFAOYSA-N
XLogP4.40
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide (CID 142287370) is N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide is C=CC(=O)N1CC2CC(n3c(NC(=O)c4ccc(-c5cccnn5)s4)nc4ccccc43)CC2C1.
What is the InChIKey of N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide?
The InChIKey is WSQAGBKFOPKAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-2-24(33)31-14-16-12-18(13-17(16)15-31)32-21-8-4-3-6-19(21)28-26(32)29-25(34)23-10-9-22(35-23)20-7-5-11-27-30-20/h2-11,16-18H,1,12-15H2,(H,28,29,34).
What are the key properties of N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide?
N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)benzimidazol-2-yl]-5-pyridazin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 142287370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).