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

C24H23N3O2S — CID 68829049

IUPAC2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc2ccc(-c3nc(C(=O)O)cs3)cc2c(-c2ccc(C)cc2)c1CN
InChIInChI=1S/C24H23N3O2S/c1-3-4-19-18(12-25)22(15-7-5-14(2)6-8-15)17-11-16(9-10-20(17)26-19)23-27-21(13-30-23)24(28)29/h5-11,13H,3-4,12,25H2,1-2H3,(H,28,29)
InChIKeyQOUZXNSRIJIJAM-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.44
Rot. Bonds6

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

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 68829049) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID68829049
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc2ccc(-c3nc(C(=O)O)cs3)cc2c(-c2ccc(C)cc2)c1CN
InChIInChI=1S/C24H23N3O2S/c1-3-4-19-18(12-25)22(15-7-5-14(2)6-8-15)17-11-16(9-10-20(17)26-19)23-27-21(13-30-23)24(28)29/h5-11,13H,3-4,12,25H2,1-2H3,(H,28,29)
InChIKeyQOUZXNSRIJIJAM-UHFFFAOYSA-N
XLogP5.44
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide
CID 68828209
[6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid
CID 68879852
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]prop-2-enamide
CID 68829748
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125
2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 52983591
5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propylpyridine-3-carboxylic acid
CID 69442860
2-(4-methylphenyl)-4-propyl-1,3-thiazole
CID 115641441
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride
CID 68828947
2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid
CID 66880463

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid (CID 68829049) is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid is CCCc1nc2ccc(-c3nc(C(=O)O)cs3)cc2c(-c2ccc(C)cc2)c1CN.
What is the InChIKey of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QOUZXNSRIJIJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-3-4-19-18(12-25)22(15-7-5-14(2)6-8-15)17-11-16(9-10-20(17)26-19)23-27-21(13-30-23)24(28)29/h5-11,13H,3-4,12,25H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 417.53 g/mol, XLogP of 5.44, 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-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68829049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).