2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine

C21H24N4O4S2 — CID 76639095

IUPAC2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine
SMILESCS(=O)(=O)N1CC2CCC(C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1
InChIInChI=1S/C21H24N4O4S2/c1-31(26,27)24-13-15-4-5-16(14-24)25(15)11-12-28-17-6-8-18(9-7-17)29-21-23-20-19(30-21)3-2-10-22-20/h2-3,6-10,15-16H,4-5,11-14H2,1H3
InChIKeyMWBCLVRLZIMWIJ-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine

2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 76639095) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine
PubChem CID76639095
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine
SMILESCS(=O)(=O)N1CC2CCC(C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1
InChIInChI=1S/C21H24N4O4S2/c1-31(26,27)24-13-15-4-5-16(14-24)25(15)11-12-28-17-6-8-18(9-7-17)29-21-23-20-19(30-21)3-2-10-22-20/h2-3,6-10,15-16H,4-5,11-14H2,1H3
InChIKeyMWBCLVRLZIMWIJ-UHFFFAOYSA-N
XLogP2.97
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine (CID 76639095) is 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine is CS(=O)(=O)N1CC2CCC(C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1.
What is the InChIKey of 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is MWBCLVRLZIMWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-31(26,27)24-13-15-4-5-16(14-24)25(15)11-12-28-17-6-8-18(9-7-17)29-21-23-20-19(30-21)3-2-10-22-20/h2-3,6-10,15-16H,4-5,11-14H2,1H3.
What are the key properties of 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine?
2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 460.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethoxy]phenoxy]-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 76639095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).