2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C22H17N5O2S — CID 89099287

IUPAC2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCc1ccc(Nc2nc3ncc(C#N)c(Nc4c(C)ccc5c4OCO5)c3s2)cc1
InChIInChI=1S/C22H17N5O2S/c1-12-3-6-15(7-4-12)25-22-27-21-20(30-22)18(14(9-23)10-24-21)26-17-13(2)5-8-16-19(17)29-11-28-16/h3-8,10H,11H2,1-2H3,(H2,24,25,26,27)
InChIKeyWBMVFQHYDQHQDQ-UHFFFAOYSA-N
MW415.48 g/mol
LogP5.40
Rot. Bonds4

About 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 89099287) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID89099287
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCc1ccc(Nc2nc3ncc(C#N)c(Nc4c(C)ccc5c4OCO5)c3s2)cc1
InChIInChI=1S/C22H17N5O2S/c1-12-3-6-15(7-4-12)25-22-27-21-20(30-22)18(14(9-23)10-24-21)26-17-13(2)5-8-16-19(17)29-11-28-16/h3-8,10H,11H2,1-2H3,(H2,24,25,26,27)
InChIKeyWBMVFQHYDQHQDQ-UHFFFAOYSA-N
XLogP5.40
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 89099287) is 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is Cc1ccc(Nc2nc3ncc(C#N)c(Nc4c(C)ccc5c4OCO5)c3s2)cc1.
What is the InChIKey of 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is WBMVFQHYDQHQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-12-3-6-15(7-4-12)25-22-27-21-20(30-22)18(14(9-23)10-24-21)26-17-13(2)5-8-16-19(17)29-11-28-16/h3-8,10H,11H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 415.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-7-[(5-methyl-1,3-benzodioxol-4-yl)amino]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 89099287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).