1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

C19H21N3O4S — CID 169415673

IUPAC1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1C[C@H]2COC[C@@H]1CN(Cc1cncs1)C2
InChIInChI=1S/C19H21N3O4S/c23-19(14-1-2-17-18(3-14)26-12-25-17)22-6-13-5-21(7-15(22)10-24-9-13)8-16-4-20-11-27-16/h1-4,11,13,15H,5-10,12H2/t13-,15-/m0/s1
InChIKeyGCKQYQWWVDZOPG-ZFWWWQNUSA-N
MW387.46 g/mol
LogP1.84
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (PubChem CID 169415673) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
PubChem CID169415673
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1C[C@H]2COC[C@@H]1CN(Cc1cncs1)C2
InChIInChI=1S/C19H21N3O4S/c23-19(14-1-2-17-18(3-14)26-12-25-17)22-6-13-5-21(7-15(22)10-24-9-13)8-16-4-20-11-27-16/h1-4,11,13,15H,5-10,12H2/t13-,15-/m0/s1
InChIKeyGCKQYQWWVDZOPG-ZFWWWQNUSA-N
XLogP1.84
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70783080
N-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-4-carboxamide
CID 122138438
2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 156584633
2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135097309
2-[(1S,5S)-9-(3-methoxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135114554
1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 142326717
1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166617816
2-(1,3-benzodioxol-5-yl)-1-[(1S,5R)-7-cyclopropylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 169415696
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70744758
2-[(1S,5S)-9-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135089358
1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (CID 169415673) is 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1C[C@H]2COC[C@@H]1CN(Cc1cncs1)C2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The InChIKey is GCKQYQWWVDZOPG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-19(14-1-2-17-18(3-14)26-12-25-17)22-6-13-5-21(7-15(22)10-24-9-13)8-16-4-20-11-27-16/h1-4,11,13,15H,5-10,12H2/t13-,15-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone has a molecular weight of 387.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(1S,5S)-7-(1,3-thiazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is sourced from PubChem (CID 169415673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).