[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C21H24N4O3S — CID 170947479

IUPAC[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCc2nc(N3C4CCC3CNC4)sc2C1
InChIInChI=1S/C21H24N4O3S/c26-20(18-12-27-16-3-1-2-4-17(16)28-18)24-8-7-15-19(11-24)29-21(23-15)25-13-5-6-14(25)10-22-9-13/h1-4,13-14,18,22H,5-12H2
InChIKeyKGSDVEAKCSMNPN-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.81
Rot. Bonds2

About [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 170947479) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID170947479
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCc2nc(N3C4CCC3CNC4)sc2C1
InChIInChI=1S/C21H24N4O3S/c26-20(18-12-27-16-3-1-2-4-17(16)28-18)24-8-7-15-19(11-24)29-21(23-15)25-13-5-6-14(25)10-22-9-13/h1-4,13-14,18,22H,5-12H2
InChIKeyKGSDVEAKCSMNPN-UHFFFAOYSA-N
XLogP1.81
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone with MolForge

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Related Compounds

1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-phenylethanone
CID 170947171
cyclopentyl-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 170947194
1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2-propan-2-yloxyphenoxy)ethanone
CID 170947351
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16582666
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 29029650
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98395470
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 100749823
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
CID 62898935
2,3-dihydro-1,4-benzodioxin-3-yl-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone
CID 45038204

Frequently Asked Questions

What is the IUPAC name of [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 170947479) is [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is O=C(C1COc2ccccc2O1)N1CCc2nc(N3C4CCC3CNC4)sc2C1.
What is the InChIKey of [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is KGSDVEAKCSMNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-20(18-12-27-16-3-1-2-4-17(16)28-18)24-8-7-15-19(11-24)29-21(23-15)25-13-5-6-14(25)10-22-9-13/h1-4,13-14,18,22H,5-12H2.
What are the key properties of [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 412.52 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 170947479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).