2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile

C22H22N6OS — CID 166475087

IUPAC2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC3=C(SC(c4ccc(N5CCCC5)nc4)N3)C2=O)cc1N
InChIInChI=1S/C22H22N6OS/c23-12-14-3-5-16(11-17(14)24)28-10-7-18-20(22(28)29)30-21(26-18)15-4-6-19(25-13-15)27-8-1-2-9-27/h3-6,11,13,21,26H,1-2,7-10,24H2
InChIKeyOPCFFDXGLBYLCP-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.12
Rot. Bonds3

About 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile

2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile (PubChem CID 166475087) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
PubChem CID166475087
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC3=C(SC(c4ccc(N5CCCC5)nc4)N3)C2=O)cc1N
InChIInChI=1S/C22H22N6OS/c23-12-14-3-5-16(11-17(14)24)28-10-7-18-20(22(28)29)30-21(26-18)15-4-6-19(25-13-15)27-8-1-2-9-27/h3-6,11,13,21,26H,1-2,7-10,24H2
InChIKeyOPCFFDXGLBYLCP-UHFFFAOYSA-N
XLogP3.12
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile with MolForge

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Related Compounds

2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-pyridin-2-ylacetamide
CID 3242521
2-(1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-(4-methylpyridin-2-yl)acetamide
CID 3244018
2-[(1-Ethyl-2-oxo-1,2-dihydroquinolin-4-YL)sulfanyl]-N-(5-methylpyridin-2-YL)acetamide
CID 16187882
2-[(1-Methyl-2-oxo-1,2-dihydroquinolin-4-YL)sulfanyl]-N-(5-methylpyridin-2-YL)acetamide
CID 6622073
5-(3-amino-2-fluorophenyl)-1-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475103
2-Amino-5-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475108
2-[2-[6-(3-Fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475112
2-Amino-4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475177
5-(3-Amino-4-fluorophenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475193
1-(3-Amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
CID 166475226
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475236
5-[(1E,4Z,7Z)-4-amino-5-fluorocycloocta-1,4,7-trien-1-yl]-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475243

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
The IUPAC name of 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile (CID 166475087) is 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile is N#Cc1ccc(N2CCC3=C(SC(c4ccc(N5CCCC5)nc4)N3)C2=O)cc1N.
What is the InChIKey of 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
The InChIKey is OPCFFDXGLBYLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c23-12-14-3-5-16(11-17(14)24)28-10-7-18-20(22(28)29)30-21(26-18)15-4-6-19(25-13-15)27-8-1-2-9-27/h3-6,11,13,21,26H,1-2,7-10,24H2.
What are the key properties of 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile?
2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile has a molecular weight of 418.53 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-oxo-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 166475087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).