2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C16H16N4O3S — CID 98113815

IUPAC2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)s1
InChIInChI=1S/C16H16N4O3S/c1-6-18-19-16(24-6)17-11(21)5-20-14(22)12-7-2-3-8(10-4-9(7)10)13(12)15(20)23/h2-3,7-10,12-13H,4-5H2,1H3,(H,17,19,21)/t7-,8+,9-,10-,12+,13-/m1/s1
InChIKeyROUNOZFPDCDXJJ-MKODESBFSA-N
MW344.40 g/mol
LogP0.84
Rot. Bonds3

About 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 98113815) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID98113815
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)s1
InChIInChI=1S/C16H16N4O3S/c1-6-18-19-16(24-6)17-11(21)5-20-14(22)12-7-2-3-8(10-4-9(7)10)13(12)15(20)23/h2-3,7-10,12-13H,4-5H2,1H3,(H,17,19,21)/t7-,8+,9-,10-,12+,13-/m1/s1
InChIKeyROUNOZFPDCDXJJ-MKODESBFSA-N
XLogP0.84
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 98113813
N-(3,5-dimethylphenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124724543
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 98149010
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
CID 5205082
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124715303
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-phenylacetamide
CID 98221654
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methylphenyl)acetamide
CID 124714082
N-(3,4-dichlorophenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124723099
N-(2,6-diethylphenyl)-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98330348
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100548965
N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98279260
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98278913

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 98113815) is 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)s1.
What is the InChIKey of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ROUNOZFPDCDXJJ-MKODESBFSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-6-18-19-16(24-6)17-11(21)5-20-14(22)12-7-2-3-8(10-4-9(7)10)13(12)15(20)23/h2-3,7-10,12-13H,4-5H2,1H3,(H,17,19,21)/t7-,8+,9-,10-,12+,13-/m1/s1.
What are the key properties of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 344.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 98113815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).