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

C25H27Cl2N3O2S — CID 68830888

IUPAC2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4nc(C(=O)O)cs4)cc23)cc1.Cl.Cl
InChIInChI=1S/C25H25N3O2S.2ClH/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);2*1H
InChIKeyNATKKIUSYLFOSX-UHFFFAOYSA-N
MW504.48 g/mol
LogP6.53
Rot. Bonds6

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

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride (PubChem CID 68830888) has the molecular formula C25H27Cl2N3O2S and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride
PubChem CID68830888
Molecular FormulaC25H27Cl2N3O2S
Molecular Weight504.48 g/mol
Exact Mass503.12
IUPAC Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4nc(C(=O)O)cs4)cc23)cc1.Cl.Cl
InChIInChI=1S/C25H25N3O2S.2ClH/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);2*1H
InChIKeyNATKKIUSYLFOSX-UHFFFAOYSA-N
XLogP6.53
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 56.53
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;dihydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride (CID 68830888) is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4nc(C(=O)O)cs4)cc23)cc1.Cl.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride?
The InChIKey is NATKKIUSYLFOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S.2ClH/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);2*1H.
What are the key properties of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride?
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-1,3-thiazole-4-carboxylic acid;dihydrochloride has a molecular weight of 504.48 g/mol, XLogP of 6.53, 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;dihydrochloride is sourced from PubChem (CID 68830888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).