2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C25H22N6O2S — CID 172522027

IUPAC2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCc4scnc4C3)c(C#N)nc2c1
InChIInChI=1S/C25H22N6O2S/c1-14-9-17(15(2)28-18-6-4-3-5-16(18)25(32)33)23-19(10-14)29-20(11-26)24(30-23)31-8-7-22-21(12-31)27-13-34-22/h3-6,9-10,13,15,28H,7-8,12H2,1-2H3,(H,32,33)/t15-/m1/s1
InChIKeyYGZVZVJAKSDBIW-OAHLLOKOSA-N
MW470.56 g/mol
LogP4.70
Rot. Bonds5

About 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172522027) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172522027
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCc4scnc4C3)c(C#N)nc2c1
InChIInChI=1S/C25H22N6O2S/c1-14-9-17(15(2)28-18-6-4-3-5-16(18)25(32)33)23-19(10-14)29-20(11-26)24(30-23)31-8-7-22-21(12-31)27-13-34-22/h3-6,9-10,13,15,28H,7-8,12H2,1-2H3,(H,32,33)/t15-/m1/s1
InChIKeyYGZVZVJAKSDBIW-OAHLLOKOSA-N
XLogP4.70
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172522027) is 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCc4scnc4C3)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is YGZVZVJAKSDBIW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-14-9-17(15(2)28-18-6-4-3-5-16(18)25(32)33)23-19(10-14)29-20(11-26)24(30-23)31-8-7-22-21(12-31)27-13-34-22/h3-6,9-10,13,15,28H,7-8,12H2,1-2H3,(H,32,33)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 470.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172522027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).