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

C21H25N3O2S — CID 56907663

IUPAC[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2csc(C)n2)[C@@H]2C3CCN(CC3)[C@@H]21
InChIInChI=1S/C21H25N3O2S/c1-13-22-17(12-27-13)21(25)24-11-16(15-5-3-4-6-18(15)26-2)20-19(24)14-7-9-23(20)10-8-14/h3-6,12,14,16,19-20H,7-11H2,1-2H3/t16-,19+,20+/m0/s1
InChIKeyYOTUSEQZZZQXFN-PWIZWCRZSA-N
MW383.52 g/mol
LogP3.16
Rot. Bonds3

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

[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 56907663) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID56907663
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2csc(C)n2)[C@@H]2C3CCN(CC3)[C@@H]21
InChIInChI=1S/C21H25N3O2S/c1-13-22-17(12-27-13)21(25)24-11-16(15-5-3-4-6-18(15)26-2)20-19(24)14-7-9-23(20)10-8-14/h3-6,12,14,16,19-20H,7-11H2,1-2H3/t16-,19+,20+/m0/s1
InChIKeyYOTUSEQZZZQXFN-PWIZWCRZSA-N
XLogP3.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56917874
[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 56895944
2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
CID 133138807
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 56898075
6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 133115190
2-cyclopropyl-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56893305
1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 56915748
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 133120512
(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133117077
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-(2-methyl-1,3-thiazol-4-yl)methanone
CID 122270357
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 56878999

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 56907663) is [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is COc1ccccc1[C@@H]1CN(C(=O)c2csc(C)n2)[C@@H]2C3CCN(CC3)[C@@H]21.
What is the InChIKey of [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is YOTUSEQZZZQXFN-PWIZWCRZSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13-22-17(12-27-13)21(25)24-11-16(15-5-3-4-6-18(15)26-2)20-19(24)14-7-9-23(20)10-8-14/h3-6,12,14,16,19-20H,7-11H2,1-2H3/t16-,19+,20+/m0/s1.
What are the key properties of [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 383.52 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56907663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).