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

C20H21N3O3S — CID 72846330

IUPAC[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H21N3O3S/c24-20(17-8-21-10-27-17)23-9-14(13-1-2-15-16(7-13)26-11-25-15)19-18(23)12-3-5-22(19)6-4-12/h1-2,7-8,10,12,14,18-19H,3-6,9,11H2/t14-,18+,19+/m0/s1
InChIKeyLUMCLISISFIHOP-GDIGMMSISA-N
MW383.47 g/mol
LogP2.57
Rot. Bonds2

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

[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 72846330) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID72846330
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H21N3O3S/c24-20(17-8-21-10-27-17)23-9-14(13-1-2-15-16(7-13)26-11-25-15)19-18(23)12-3-5-22(19)6-4-12/h1-2,7-8,10,12,14,18-19H,3-6,9,11H2/t14-,18+,19+/m0/s1
InChIKeyLUMCLISISFIHOP-GDIGMMSISA-N
XLogP2.57
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-fluoro-3-pyridinyl)methanone
CID 133124663
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 133110929
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-fluoro-3-pyridinyl)methanone
CID 72940697
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-fluoro-4-pyridinyl)methanone
CID 133110786
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone
CID 133123326
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-fluorophenyl)methanone
CID 133115763
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136754
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133115741
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-fluorophenyl)methanone
CID 72868532
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-yl)methanone
CID 133127790
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 133132797

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone (CID 72846330) is [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone is O=C(c1cncs1)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is LUMCLISISFIHOP-GDIGMMSISA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-20(17-8-21-10-27-17)23-9-14(13-1-2-15-16(7-13)26-11-25-15)19-18(23)12-3-5-22(19)6-4-12/h1-2,7-8,10,12,14,18-19H,3-6,9,11H2/t14-,18+,19+/m0/s1.
What are the key properties of [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone?
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 383.47 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 72846330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).