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-thiadiazole-2-carboxamide

C21H20N6O2S — CID 138548745

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-thiadiazole-2-carboxamide
SMILESC[C@H]1[C@H]2c3nccnc3N(C)C(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)s3)[C@@H]12
InChIInChI=1S/C21H20N6O2S/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
InChIKeyFELUYEWAULSBRO-UTNFCUCBSA-N
MW420.50 g/mol
LogP2.04
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-thiadiazole-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-thiadiazole-2-carboxamide (PubChem CID 138548745) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 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-thiadiazole-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-thiadiazole-2-carboxamide
PubChem CID138548745
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
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-thiadiazole-2-carboxamide
SMILESC[C@H]1[C@H]2c3nccnc3N(C)C(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)s3)[C@@H]12
InChIInChI=1S/C21H20N6O2S/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
InChIKeyFELUYEWAULSBRO-UTNFCUCBSA-N
XLogP2.04
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.04
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-thiadiazole-2-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(2R,4S)-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 130299344
5-benzyl-N-[(4S)-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 134201741
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
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
5-benzyl-N-[(4S)-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 134201663
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
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 130298933
5-benzyl-N-[(10S)-8-methyl-9-oxo-6,8-diazatetracyclo[9.1.1.01,11.02,7]trideca-2(7),3,5-trien-10-yl]-1,3,4-thiadiazole-2-carboxamide
CID 147500203
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 174039030
1-benzyl-2-methyl-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]imidazole-4-carboxamide
CID 130316998
5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide
CID 134201587

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-thiadiazole-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-thiadiazole-2-carboxamide (CID 138548745) 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-thiadiazole-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-thiadiazole-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-thiadiazole-2-carboxamide is C[C@H]1[C@H]2c3nccnc3N(C)C(=O)[C@@H](NC(=O)c3nnc(Cc4ccccc4)s3)[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-thiadiazole-2-carboxamide?
The InChIKey is FELUYEWAULSBRO-UTNFCUCBSA-N. The full InChI is InChI=1S/C21H20N6O2S/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-thiadiazole-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-thiadiazole-2-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 2.04, 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-thiadiazole-2-carboxamide is sourced from PubChem (CID 138548745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).