(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N4O2S — CID 163311879

IUPAC(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nnsc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)n1c2cccc1=O
InChIInChI=1S/C22H22N4O2S/c1-14-21(29-24-23-14)22(28)25-12-16-11-17(13-25)19(10-15-6-3-2-4-7-15)26-18(16)8-5-9-20(26)27/h2-9,16-17,19H,10-13H2,1H3/t16-,17+,19+/m1/s1
InChIKeyGELWZWDGNNSJTG-AOIWGVFYSA-N
MW406.51 g/mol
LogP3.05
Rot. Bonds3

About (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163311879) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163311879
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nnsc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)n1c2cccc1=O
InChIInChI=1S/C22H22N4O2S/c1-14-21(29-24-23-14)22(28)25-12-16-11-17(13-25)19(10-15-6-3-2-4-7-15)26-18(16)8-5-9-20(26)27/h2-9,16-17,19H,10-13H2,1H3/t16-,17+,19+/m1/s1
InChIKeyGELWZWDGNNSJTG-AOIWGVFYSA-N
XLogP3.05
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163313163
(1R,8S,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164693754
acetic acid;(1R,8S,9S)-8-benzyl-11-[3-(hydroxymethyl)azetidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171317147
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688975
4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid
CID 164689317
(1R,8S,9S)-11-(1-aminocyclopentanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171316705
(1R,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164687879
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[(2S)-piperidine-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171317249
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(4-methylthiadiazol-5-yl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 25380199
(1R,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164690623
N-[[(1R,8R,9S)-11-(2-cyanobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169416693

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163311879) is (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nnsc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)n1c2cccc1=O.
What is the InChIKey of (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GELWZWDGNNSJTG-AOIWGVFYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-21(29-24-23-14)22(28)25-12-16-11-17(13-25)19(10-15-6-3-2-4-7-15)26-18(16)8-5-9-20(26)27/h2-9,16-17,19H,10-13H2,1H3/t16-,17+,19+/m1/s1.
What are the key properties of (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.51 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-benzyl-11-(4-methylthiadiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163311879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).