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

C20H18N6O2S — CID 130299344

IUPAC5-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
SMILESCN1C(=O)C(NC(=O)c2nnc(Cc3ccccc3)s2)[C@H]2C[C@H]2c2nccnc21
InChIInChI=1S/C20H18N6O2S/c1-26-17-15(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/h2-8,12-13,16H,9-10H2,1H3,(H,23,27)/t12-,13+,16?/m1/s1
InChIKeyLIWYSXCBKUCLRH-IMSGDLLMSA-N
MW406.47 g/mol
LogP1.80
Rot. Bonds4

About 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

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 (PubChem CID 130299344) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID130299344
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name5-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
SMILESCN1C(=O)C(NC(=O)c2nnc(Cc3ccccc3)s2)[C@H]2C[C@H]2c2nccnc21
InChIInChI=1S/C20H18N6O2S/c1-26-17-15(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/h2-8,12-13,16H,9-10H2,1H3,(H,23,27)/t12-,13+,16?/m1/s1
InChIKeyLIWYSXCBKUCLRH-IMSGDLLMSA-N
XLogP1.80
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(NC(=O)c2nnc(Cc3ccccc3)s2)[C@H]2C[C@H]2c2nccnc21.
What is the InChIKey of 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?
The InChIKey is LIWYSXCBKUCLRH-IMSGDLLMSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-26-17-15(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/h2-8,12-13,16H,9-10H2,1H3,(H,23,27)/t12-,13+,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 406.47 g/mol, XLogP of 1.80, 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,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 is sourced from PubChem (CID 130299344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).