N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide

C28H36N6O2S — CID 134277685

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 134277685) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 134277685
• Molecular Formula: C28H36N6O2S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.26
• IUPAC Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cncs4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
• InChI: InChI=1S/C28H36N6O2S/c1-6-24(35)33-10-9-28(16-33)12-20(13-28)34-22-8-7-19(14-30-18(2)27(3,4)5)11-21(22)31-26(34)32-25(36)23-15-29-17-37-23/h6-8,11,15,17-18,20,30H,1,9-10,12-14,16H2,2-5H3,(H,31,32,36)/t18-,20?,28?/m0/s1
• InChIKey: NDBOXIGFGPEIBN-QJOPMDACSA-N
• XLogP: 5.01
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
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 N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide (CID 134277685) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cncs4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.

What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is NDBOXIGFGPEIBN-QJOPMDACSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-6-24(35)33-10-9-28(16-33)12-20(13-28)34-22-8-7-19(14-30-18(2)27(3,4)5)11-21(22)31-26(34)32-25(36)23-15-29-17-37-23/h6-8,11,15,17-18,20,30H,1,9-10,12-14,16H2,2-5H3,(H,31,32,36)/t18-,20?,28?/m0/s1.

What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide?

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134277685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).