7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C25H21BrN6O3S — CID 58612227

IUPAC7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1cc(Br)cc2c1OCO2
InChIInChI=1S/C25H21BrN6O3S/c26-17-9-19(22-20(10-17)34-14-35-22)30-21-16(11-27)12-28-24-23(21)36-25(31-24)29-18-3-1-15(2-4-18)13-32-5-7-33-8-6-32/h1-4,9-10,12H,5-8,13-14H2,(H2,28,29,30,31)
InChIKeySFNFGTQHWQIBII-UHFFFAOYSA-N
MW565.45 g/mol
LogP5.37
Rot. Bonds6

About 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612227) has the molecular formula C25H21BrN6O3S and a molecular weight of 565.45 g/mol. Its IUPAC name is 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612227
Molecular FormulaC25H21BrN6O3S
Molecular Weight565.45 g/mol
Exact Mass564.06
IUPAC Name7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1cc(Br)cc2c1OCO2
InChIInChI=1S/C25H21BrN6O3S/c26-17-9-19(22-20(10-17)34-14-35-22)30-21-16(11-27)12-28-24-23(21)36-25(31-24)29-18-3-1-15(2-4-18)13-32-5-7-33-8-6-32/h1-4,9-10,12H,5-8,13-14H2,(H2,28,29,30,31)
InChIKeySFNFGTQHWQIBII-UHFFFAOYSA-N
XLogP5.37
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.45
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612227) is 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is N#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1cc(Br)cc2c1OCO2.
What is the InChIKey of 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is SFNFGTQHWQIBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6O3S/c26-17-9-19(22-20(10-17)34-14-35-22)30-21-16(11-27)12-28-24-23(21)36-25(31-24)29-18-3-1-15(2-4-18)13-32-5-7-33-8-6-32/h1-4,9-10,12H,5-8,13-14H2,(H2,28,29,30,31).
What are the key properties of 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 565.45 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-bromo-1,3-benzodioxol-4-yl)amino]-2-[4-(morpholin-4-ylmethyl)anilino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).