[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone

C21H22N2O3S — CID 133123326

IUPAC[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H22N2O3S/c24-21(15-5-8-27-11-15)23-10-16(14-1-2-17-18(9-14)26-12-25-17)20-19(23)13-3-6-22(20)7-4-13/h1-2,5,8-9,11,13,16,19-20H,3-4,6-7,10,12H2/t16-,19+,20+/m1/s1
InChIKeyYNGJOWQDFAONDQ-UXPWSPDFSA-N
MW382.49 g/mol
LogP3.18
Rot. Bonds2

About [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone

[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone (PubChem CID 133123326) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone
PubChem CID133123326
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H22N2O3S/c24-21(15-5-8-27-11-15)23-10-16(14-1-2-17-18(9-14)26-12-25-17)20-19(23)13-3-6-22(20)7-4-13/h1-2,5,8-9,11,13,16,19-20H,3-4,6-7,10,12H2/t16-,19+,20+/m1/s1
InChIKeyYNGJOWQDFAONDQ-UXPWSPDFSA-N
XLogP3.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-(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]-(4-ethenylphenyl)methanone
CID 133131993
1,3-benzodioxol-5-yl-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133111092
[(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
[(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]-(6-methyl-3-pyridinyl)methanone
CID 133136754
[(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
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
1-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133133069

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(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) is [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone?
The InChIKey is YNGJOWQDFAONDQ-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-21(15-5-8-27-11-15)23-10-16(14-1-2-17-18(9-14)26-12-25-17)20-19(23)13-3-6-22(20)7-4-13/h1-2,5,8-9,11,13,16,19-20H,3-4,6-7,10,12H2/t16-,19+,20+/m1/s1.
What are the key properties of [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone?
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone has a molecular weight of 382.49 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 133123326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).