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

C26H24N6O2S — CID 134277646

IUPACN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H24N6O2S/c1-2-23(33)31-10-9-26(15-31)11-18(12-26)32-20-6-4-3-5-19(20)29-25(32)30-24(34)22-8-7-21(35-22)17-13-27-16-28-14-17/h2-8,13-14,16,18H,1,9-12,15H2,(H,29,30,34)
InChIKeyMPLZFNKPADDSLE-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.55
Rot. Bonds5

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

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide (PubChem CID 134277646) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
PubChem CID134277646
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC NameN-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C26H24N6O2S/c1-2-23(33)31-10-9-26(15-31)11-18(12-26)32-20-6-4-3-5-19(20)29-25(32)30-24(34)22-8-7-21(35-22)17-13-27-16-28-14-17/h2-8,13-14,16,18H,1,9-12,15H2,(H,29,30,34)
InChIKeyMPLZFNKPADDSLE-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
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 N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide (CID 134277646) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-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-pyrimidin-5-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)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-pyrimidin-5-ylthiophene-2-carboxamide?
The InChIKey is MPLZFNKPADDSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-2-23(33)31-10-9-26(15-31)11-18(12-26)32-20-6-4-3-5-19(20)29-25(32)30-24(34)22-8-7-21(35-22)17-13-27-16-28-14-17/h2-8,13-14,16,18H,1,9-12,15H2,(H,29,30,34).
What are the key properties of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?
N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 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-pyrimidin-5-ylthiophene-2-carboxamide is sourced from PubChem (CID 134277646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).