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]-1,2-oxazole-5-carboxamide

C28H36N6O3 — CID 134277625

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccno4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C28H36N6O3/c1-6-24(35)33-12-10-28(17-33)14-20(15-28)34-22-8-7-19(16-29-18(2)27(3,4)5)13-21(22)31-26(34)32-25(36)23-9-11-30-37-23/h6-9,11,13,18,20,29H,1,10,12,14-17H2,2-5H3,(H,31,32,36)/t18-,20?,28?/m0/s1
InChIKeyKJQXTLMOVWJDQS-QJOPMDACSA-N
MW504.64 g/mol
LogP4.54
Rot. Bonds7

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]-1,2-oxazole-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]-1,2-oxazole-5-carboxamide (PubChem CID 134277625) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 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]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID134277625
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccno4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C28H36N6O3/c1-6-24(35)33-12-10-28(17-33)14-20(15-28)34-22-8-7-19(16-29-18(2)27(3,4)5)13-21(22)31-26(34)32-25(36)23-9-11-30-37-23/h6-9,11,13,18,20,29H,1,10,12,14-17H2,2-5H3,(H,31,32,36)/t18-,20?,28?/m0/s1
InChIKeyKJQXTLMOVWJDQS-QJOPMDACSA-N
XLogP4.54
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
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-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-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]-1,2-oxazole-5-carboxamide (CID 134277625) 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]-1,2-oxazole-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]-1,2-oxazole-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]-1,2-oxazole-5-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccno4)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]-1,2-oxazole-5-carboxamide?
The InChIKey is KJQXTLMOVWJDQS-QJOPMDACSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-6-24(35)33-12-10-28(17-33)14-20(15-28)34-22-8-7-19(16-29-18(2)27(3,4)5)13-21(22)31-26(34)32-25(36)23-9-11-30-37-23/h6-9,11,13,18,20,29H,1,10,12,14-17H2,2-5H3,(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]-1,2-oxazole-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]-1,2-oxazole-5-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 4.54, 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]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 134277625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).