2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole

C21H28N4OS — CID 166619406

IUPAC2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5nnc(C)s5)C4)CN23)cc1
InChIInChI=1S/C21H28N4OS/c1-14-22-23-21(27-14)24-11-15-10-17(13-24)20-5-3-4-19(25(20)12-15)16-6-8-18(26-2)9-7-16/h6-9,15,17,19-20H,3-5,10-13H2,1-2H3/t15-,17+,19+,20-/m0/s1
InChIKeyXNCPEGJYKYSAGV-ZSXHRAQDSA-N
MW384.55 g/mol
LogP3.91
Rot. Bonds3

About 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole

2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 166619406) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID166619406
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5nnc(C)s5)C4)CN23)cc1
InChIInChI=1S/C21H28N4OS/c1-14-22-23-21(27-14)24-11-15-10-17(13-24)20-5-3-4-19(25(20)12-15)16-6-8-18(26-2)9-7-16/h6-9,15,17,19-20H,3-5,10-13H2,1-2H3/t15-,17+,19+,20-/m0/s1
InChIKeyXNCPEGJYKYSAGV-ZSXHRAQDSA-N
XLogP3.91
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole with MolForge

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Related Compounds

(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-(6-methoxypyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 166623870
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine
CID 166620103
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451
1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
CID 165420782
formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171707899
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-propan-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165427778
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
CID 171331019
(1R,2S,6R,9R)-11-(6-methylpyridazin-3-yl)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 166619226
[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea
CID 166616362
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
(2S)-2-amino-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylbutan-1-one;dihydrochloride
CID 171322188

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole (CID 166619406) is 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(c5nnc(C)s5)C4)CN23)cc1.
What is the InChIKey of 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is XNCPEGJYKYSAGV-ZSXHRAQDSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-14-22-23-21(27-14)24-11-15-10-17(13-24)20-5-3-4-19(25(20)12-15)16-6-8-18(26-2)9-7-16/h6-9,15,17,19-20H,3-5,10-13H2,1-2H3/t15-,17+,19+,20-/m0/s1.
What are the key properties of 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole?
2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 384.55 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 166619406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).