2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide

C26H28N4OS — CID 68828209

IUPAC2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc3ccc(-c4nc(C(N)=O)cs4)cc23)cc1
InChIInChI=1S/C26H28N4OS/c1-15-5-7-16(8-6-15)23-18-11-17(25-30-22(14-32-25)24(28)31)9-10-20(18)29-21(19(23)13-27)12-26(2,3)4/h5-11,14H,12-13,27H2,1-4H3,(H2,28,31)
InChIKeyLNFFQTYHTDUKDV-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.48
Rot. Bonds5

About 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide

2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 68828209) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide
PubChem CID68828209
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc3ccc(-c4nc(C(N)=O)cs4)cc23)cc1
InChIInChI=1S/C26H28N4OS/c1-15-5-7-16(8-6-15)23-18-11-17(25-30-22(14-32-25)24(28)31)9-10-20(18)29-21(19(23)13-27)12-26(2,3)4/h5-11,14H,12-13,27H2,1-4H3,(H2,28,31)
InChIKeyLNFFQTYHTDUKDV-UHFFFAOYSA-N
XLogP5.48
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

[6-(4-carbamoyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-3-yl]methylcarbamic acid
CID 68879852
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]-1,3-thiazole-4-carboxylic acid
CID 68829049
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid;dihydrochloride
CID 51051331
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid
CID 11996845
[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]methanol
CID 141115115
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-propylquinolin-6-yl]prop-2-enamide
CID 68829748
[5-(2-amino-2-oxoethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 69443424
3-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]propanamide
CID 69154147
2-[5-(4-carbamoyl-1,3-thiazol-2-yl)-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135286
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxypropanamide
CID 91246603
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
CID 116892007
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide (CID 68828209) is 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide is Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc3ccc(-c4nc(C(N)=O)cs4)cc23)cc1.
What is the InChIKey of 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LNFFQTYHTDUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-15-5-7-16(8-6-15)23-18-11-17(25-30-22(14-32-25)24(28)31)9-10-20(18)29-21(19(23)13-27)12-26(2,3)4/h5-11,14H,12-13,27H2,1-4H3,(H2,28,31).
What are the key properties of 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide?
2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 68828209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).