5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C29H30N6O2S — CID 142287314

About 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 142287314) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 142287314
• Molecular Formula: C29H30N6O2S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.22
• IUPAC Name: 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CCC(n3c(NC(=O)c4ccc(-c5cncnc5C)s4)nc4ccccc43)CC2)C1
• InChI: InChI=1S/C29H30N6O2S/c1-3-26(36)34-15-14-29(17-34)12-10-20(11-13-29)35-23-7-5-4-6-22(23)32-28(35)33-27(37)25-9-8-24(38-25)21-16-30-18-31-19(21)2/h3-9,16,18,20H,1,10-15,17H2,2H3,(H,32,33,37)
• InChIKey: QSDAZGFCUGIGCX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 142287314) is 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CCC(n3c(NC(=O)c4ccc(-c5cncnc5C)s4)nc4ccccc43)CC2)C1.

What is the InChIKey of 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is QSDAZGFCUGIGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-3-26(36)34-15-14-29(17-34)12-10-20(11-13-29)35-23-7-5-4-6-22(23)32-28(35)33-27(37)25-9-8-24(38-25)21-16-30-18-31-19(21)2/h3-9,16,18,20H,1,10-15,17H2,2H3,(H,32,33,37).

What are the key properties of 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 526.67 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylpyrimidin-5-yl)-N-[1-(2-prop-2-enoyl-2-azaspiro[4.5]decan-8-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142287314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).