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

C41H37N11O5S — CID 170720208

IUPAC5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)[C@H]2C[C@H]2c2nccnc21.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)[C@H]2C[C@H]2c2nccnc21
InChIInChI=1S/C21H19N5O3.C20H18N6O2S/c1-26-19-17(22-7-8-23-19)14-11-15(14)18(21(26)28)24-20(27)16-10-13(29-25-16)9-12-5-3-2-4-6-12;1-26-17-15(21-7-8-22-17)12-10-13(12)16(20(26)28)23-18(27)19-25-24-14(29-19)9-11-5-3-2-4-6-11/h2-8,10,14-15,18H,9,11H2,1H3,(H,24,27);2-8,12-13,16H,9-10H2,1H3,(H,23,27)/t14-,15+,18+;12-,13+,16+/m11/s1
InChIKeyLVUWSANJXMEGSA-VZGQADFOSA-N
MW795.89 g/mol
LogP3.73
Rot. Bonds8

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

5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 170720208) has the molecular formula C41H37N11O5S and a molecular weight of 795.89 g/mol. Its IUPAC name is 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID170720208
Molecular FormulaC41H37N11O5S
Molecular Weight795.89 g/mol
Exact Mass795.27
IUPAC Name5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)[C@H]2C[C@H]2c2nccnc21.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)[C@H]2C[C@H]2c2nccnc21
InChIInChI=1S/C21H19N5O3.C20H18N6O2S/c1-26-19-17(22-7-8-23-19)14-11-15(14)18(21(26)28)24-20(27)16-10-13(29-25-16)9-12-5-3-2-4-6-12;1-26-17-15(21-7-8-22-17)12-10-13(12)16(20(26)28)23-18(27)19-25-24-14(29-19)9-11-5-3-2-4-6-11/h2-8,10,14-15,18H,9,11H2,1H3,(H,24,27);2-8,12-13,16H,9-10H2,1H3,(H,23,27)/t14-,15+,18+;12-,13+,16+/m11/s1
InChIKeyLVUWSANJXMEGSA-VZGQADFOSA-N
XLogP3.73
TPSA202.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.89
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide (CID 170720208) is 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)[C@H]2C[C@H]2c2nccnc21.CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)[C@H]2C[C@H]2c2nccnc21.
What is the InChIKey of 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LVUWSANJXMEGSA-VZGQADFOSA-N. The full InChI is InChI=1S/C21H19N5O3.C20H18N6O2S/c1-26-19-17(22-7-8-23-19)14-11-15(14)18(21(26)28)24-20(27)16-10-13(29-25-16)9-12-5-3-2-4-6-12;1-26-17-15(21-7-8-22-17)12-10-13(12)16(20(26)28)23-18(27)19-25-24-14(29-19)9-11-5-3-2-4-6-11/h2-8,10,14-15,18H,9,11H2,1H3,(H,24,27);2-8,12-13,16H,9-10H2,1H3,(H,23,27)/t14-,15+,18+;12-,13+,16+/m11/s1.
What are the key properties of 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide?
5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 795.89 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 170720208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).