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

C29H27ClN6O3S — CID 157054449

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

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;prop-2-enoyl chloride (PubChem CID 157054449) has the molecular formula C29H27ClN6O3S and a molecular weight of 575.09 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;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;prop-2-enoyl chloride
• PubChem CID: 157054449
• Molecular Formula: C29H27ClN6O3S
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.16
• IUPAC Name: N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4ccccc43)C2)C1
• InChI: InChI=1S/C26H24N6O2S.C3H3ClO/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;1-2-3(4)5/h2-8,13-14,16,18H,1,9-12,15H2,(H,29,30,34);2H,1H2
• InChIKey: AAOWUAYVMGHPMI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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;prop-2-enoyl chloride?

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;prop-2-enoyl chloride (CID 157054449) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;prop-2-enoyl chloride.

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;prop-2-enoyl chloride?

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;prop-2-enoyl chloride is C=CC(=O)Cl.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;prop-2-enoyl chloride?

The InChIKey is AAOWUAYVMGHPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S.C3H3ClO/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;1-2-3(4)5/h2-8,13-14,16,18H,1,9-12,15H2,(H,29,30,34);2H,1H2.

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;prop-2-enoyl chloride?

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide;prop-2-enoyl chloride has a molecular weight of 575.09 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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;prop-2-enoyl chloride is sourced from PubChem (CID 157054449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).