5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide

C21H19N5O2S — CID 134417614

IUPAC5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccccc3)s2)[C@@H]2CC2c2cccnc21
InChIInChI=1S/C21H19N5O2S/c1-26-18-13(8-5-9-22-18)14-11-15(14)17(21(26)28)23-19(27)20-25-24-16(29-20)10-12-6-3-2-4-7-12/h2-9,14-15,17H,10-11H2,1H3,(H,23,27)/t14?,15-,17-/m1/s1
InChIKeyZKRDEOCHJIHZLM-HOSQGPGDSA-N
MW405.48 g/mol
LogP2.40
Rot. Bonds4

About 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide

5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 134417614) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID134417614
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccccc3)s2)[C@@H]2CC2c2cccnc21
InChIInChI=1S/C21H19N5O2S/c1-26-18-13(8-5-9-22-18)14-11-15(14)17(21(26)28)23-19(27)20-25-24-16(29-20)10-12-6-3-2-4-7-12/h2-9,14-15,17H,10-11H2,1H3,(H,23,27)/t14?,15-,17-/m1/s1
InChIKeyZKRDEOCHJIHZLM-HOSQGPGDSA-N
XLogP2.40
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-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-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide (CID 134417614) is 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide is CN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccccc3)s2)[C@@H]2CC2c2cccnc21.
What is the InChIKey of 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZKRDEOCHJIHZLM-HOSQGPGDSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-26-18-13(8-5-9-22-18)14-11-15(14)17(21(26)28)23-19(27)20-25-24-16(29-20)10-12-6-3-2-4-7-12/h2-9,14-15,17H,10-11H2,1H3,(H,23,27)/t14?,15-,17-/m1/s1.
What are the key properties of 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide?
5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 134417614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).