5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole

C20H26N4OS — CID 56887987

IUPAC5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
SMILESCOc1ccc([C@@H]2CN(Cc3snnc3C)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C20H26N4OS/c1-13-18(26-22-21-13)12-24-11-17(14-3-5-16(25-2)6-4-14)20-19(24)15-7-9-23(20)10-8-15/h3-6,15,17,19-20H,7-12H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyQOBDBARQWLYCPI-DFQSSKMNSA-N
MW370.52 g/mol
LogP2.92
Rot. Bonds4

About 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole

5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole (PubChem CID 56887987) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole.

Molecular Properties

Compound Name5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
PubChem CID56887987
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
SMILESCOc1ccc([C@@H]2CN(Cc3snnc3C)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C20H26N4OS/c1-13-18(26-22-21-13)12-24-11-17(14-3-5-16(25-2)6-4-14)20-19(24)15-7-9-23(20)10-8-15/h3-6,15,17,19-20H,7-12H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyQOBDBARQWLYCPI-DFQSSKMNSA-N
XLogP2.92
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole with MolForge

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Related Compounds

5-[[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56884290
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133125344
(2S,3S,6S)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133114233
2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3,4-thiadiazole
CID 56881934
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56905459
4-ethyl-2-methyl-5-[[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56885992
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72898985
(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72886420

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole?
The IUPAC name of 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole (CID 56887987) is 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole.
What is the SMILES notation for 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole?
The canonical SMILES for 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole is COc1ccc([C@@H]2CN(Cc3snnc3C)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole?
The InChIKey is QOBDBARQWLYCPI-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-13-18(26-22-21-13)12-24-11-17(14-3-5-16(25-2)6-4-14)20-19(24)15-7-9-23(20)10-8-15/h3-6,15,17,19-20H,7-12H2,1-2H3/t17-,19+,20+/m0/s1.
What are the key properties of 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole?
5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole has a molecular weight of 370.52 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole is sourced from PubChem (CID 56887987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).