2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid

C25H25N3O2S — CID 68830889

IUPAC2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4nc(C(=O)O)cs4)cc23)cc1
InChIInChI=1S/C25H25N3O2S/c1-14(2)10-21-19(12-26)23(16-6-4-15(3)5-7-16)18-11-17(8-9-20(18)27-21)24-28-22(13-31-24)25(29)30/h4-9,11,13-14H,10,12,26H2,1-3H3,(H,29,30)
InChIKeyXPMSDFHTGUKFFK-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.69
Rot. Bonds6

About 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 68830889) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID68830889
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4nc(C(=O)O)cs4)cc23)cc1
InChIInChI=1S/C25H25N3O2S/c1-14(2)10-21-19(12-26)23(16-6-4-15(3)5-7-16)18-11-17(8-9-20(18)27-21)24-28-22(13-31-24)25(29)30/h4-9,11,13-14H,10,12,26H2,1-3H3,(H,29,30)
InChIKeyXPMSDFHTGUKFFK-UHFFFAOYSA-N
XLogP5.69
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid (CID 68830889) is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4nc(C(=O)O)cs4)cc23)cc1.
What is the InChIKey of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XPMSDFHTGUKFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-14(2)10-21-19(12-26)23(16-6-4-15(3)5-7-16)18-11-17(8-9-20(18)27-21)24-28-22(13-31-24)25(29)30/h4-9,11,13-14H,10,12,26H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68830889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).