N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

C28H30N4O3S — CID 45169792

IUPACN-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CN(Cc2cc3cccc(C)c3nc2N2CCCC(O)C2)C(=O)c2cncs2)cc1
InChIInChI=1S/C28H30N4O3S/c1-19-5-3-6-21-13-22(27(30-26(19)21)31-12-4-7-23(33)17-31)16-32(28(34)25-14-29-18-36-25)15-20-8-10-24(35-2)11-9-20/h3,5-6,8-11,13-14,18,23,33H,4,7,12,15-17H2,1-2H3
InChIKeyRSNWEOJZPSAHJQ-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.81
Rot. Bonds7

About N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 45169792) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID45169792
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC NameN-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CN(Cc2cc3cccc(C)c3nc2N2CCCC(O)C2)C(=O)c2cncs2)cc1
InChIInChI=1S/C28H30N4O3S/c1-19-5-3-6-21-13-22(27(30-26(19)21)31-12-4-7-23(33)17-31)16-32(28(34)25-14-29-18-36-25)15-20-8-10-24(35-2)11-9-20/h3,5-6,8-11,13-14,18,23,33H,4,7,12,15-17H2,1-2H3
InChIKeyRSNWEOJZPSAHJQ-UHFFFAOYSA-N
XLogP4.81
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide
CID 42247996
N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 1457697
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide
CID 45211790
(3R)-1-[3-[[2-(4-fluorophenyl)ethylamino]methyl]-8-methylquinolin-2-yl]piperidin-3-ol
CID 125175752
N-[[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 45166039
N-cyclopropyl-N-[[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-4-methylbenzamide
CID 42364369
(3R)-1-[[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl]pyrrolidin-3-ol
CID 70742319
trans-(1S,3S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 91789090
N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide
CID 45222603
N-cyclopropyl-N-[[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-4-methoxybenzamide
CID 26342096
N-benzyl-N-ethyl-1,3-thiazole-5-carboxamide
CID 110851810
N-benzyl-N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 1457686

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide (CID 45169792) is N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide is COc1ccc(CN(Cc2cc3cccc(C)c3nc2N2CCCC(O)C2)C(=O)c2cncs2)cc1.
What is the InChIKey of N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RSNWEOJZPSAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-19-5-3-6-21-13-22(27(30-26(19)21)31-12-4-7-23(33)17-31)16-32(28(34)25-14-29-18-36-25)15-20-8-10-24(35-2)11-9-20/h3,5-6,8-11,13-14,18,23,33H,4,7,12,15-17H2,1-2H3.
What are the key properties of N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 45169792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).