5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide

C21H20N6O3 — CID 130317419

IUPAC5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@H]1[C@H]2c3nccnc3N(C)C(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)o3)[C@@H]12
InChIInChI=1S/C21H20N6O3/c1-11-14-15(11)17(21(29)27(2)18-16(14)22-8-9-23-18)24-19(28)20-26-25-13(30-20)10-12-6-4-3-5-7-12/h3-9,11,14-15,17H,10H2,1-2H3,(H,24,28)/t11-,14+,15-,17-/m0/s1
InChIKeyBNJBELMJXGCEGN-UTNFCUCBSA-N
MW404.43 g/mol
LogP1.57
Rot. Bonds4

About 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130317419) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130317419
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@H]1[C@H]2c3nccnc3N(C)C(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)o3)[C@@H]12
InChIInChI=1S/C21H20N6O3/c1-11-14-15(11)17(21(29)27(2)18-16(14)22-8-9-23-18)24-19(28)20-26-25-13(30-20)10-12-6-4-3-5-7-12/h3-9,11,14-15,17H,10H2,1-2H3,(H,24,28)/t11-,14+,15-,17-/m0/s1
InChIKeyBNJBELMJXGCEGN-UTNFCUCBSA-N
XLogP1.57
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130317419) is 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide is C[C@H]1[C@H]2c3nccnc3N(C)C(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)o3)[C@@H]12.
What is the InChIKey of 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is BNJBELMJXGCEGN-UTNFCUCBSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-11-14-15(11)17(21(29)27(2)18-16(14)22-8-9-23-18)24-19(28)20-26-25-13(30-20)10-12-6-4-3-5-7-12/h3-9,11,14-15,17H,10H2,1-2H3,(H,24,28)/t11-,14+,15-,17-/m0/s1.
What are the key properties of 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130317419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).