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

C14H13N3O2S — CID 98206296

IUPAC(1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1nnc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)s1
InChIInChI=1S/C14H13N3O2S/c1-5-15-16-14(20-5)17-12(18)10-6-2-3-7(9-4-8(6)9)11(10)13(17)19/h2-3,6-11H,4H2,1H3/t6-,7+,8-,9-,10+,11+/m1/s1
InChIKeyNJYSFOZXGNKPHG-AKKLPLMASA-N
MW287.34 g/mol
LogP1.40
Rot. Bonds1

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

(1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98206296) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98206296
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name(1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1nnc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)s1
InChIInChI=1S/C14H13N3O2S/c1-5-15-16-14(20-5)17-12(18)10-6-2-3-7(9-4-8(6)9)11(10)13(17)19/h2-3,6-11H,4H2,1H3/t6-,7+,8-,9-,10+,11+/m1/s1
InChIKeyNJYSFOZXGNKPHG-AKKLPLMASA-N
XLogP1.40
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
(1S,2S,6R,7S,8S,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752639
(1S,2R,6S,7S,8R,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752642
(1S,2S,6R,7S,8R,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124731673
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99732135
(1R,2R,6R,7R,8S,10R)-4-(4-bromo-2,6-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100808275
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1S,2R,6S,7S,8R,10S)-4-(2,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716234
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98206296) is (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1nnc(N2C(=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 (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is NJYSFOZXGNKPHG-AKKLPLMASA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-5-15-16-14(20-5)17-12(18)10-6-2-3-7(9-4-8(6)9)11(10)13(17)19/h2-3,6-11H,4H2,1H3/t6-,7+,8-,9-,10+,11+/m1/s1.
What are the key properties of (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 287.34 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S,8S,10S)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98206296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).