2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H41N3O8S — CID 171671618

IUPAC2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(C)c(-c2nc(C)sc2CC(=O)N2CCCCC2CN2CCCC2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H33N3OS.C6H8O7/c1-17-9-10-18(2)21(14-17)24-22(29-19(3)25-24)15-23(28)27-13-5-4-8-20(27)16-26-11-6-7-12-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,14,20H,4-8,11-13,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySCNIOQPUAKPCIX-UHFFFAOYSA-N
MW603.74 g/mol
LogP3.51
Rot. Bonds10

About 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671618) has the molecular formula C30H41N3O8S and a molecular weight of 603.74 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671618
Molecular FormulaC30H41N3O8S
Molecular Weight603.74 g/mol
Exact Mass603.26
IUPAC Name2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(C)c(-c2nc(C)sc2CC(=O)N2CCCCC2CN2CCCC2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H33N3OS.C6H8O7/c1-17-9-10-18(2)21(14-17)24-22(29-19(3)25-24)15-23(28)27-13-5-4-8-20(27)16-26-11-6-7-12-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,14,20H,4-8,11-13,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySCNIOQPUAKPCIX-UHFFFAOYSA-N
XLogP3.51
TPSA168.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.74
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 16677625
2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92564191
2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46955328
2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51504669
N-[2-(dimethylamino)ethyl]-2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671615
2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 2236513
2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51504317
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92560101
2-[4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 3159723
2-(4-methoxy-3-methylphenyl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46981954
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671618) is 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccc(C)c(-c2nc(C)sc2CC(=O)N2CCCCC2CN2CCCC2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SCNIOQPUAKPCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS.C6H8O7/c1-17-9-10-18(2)21(14-17)24-22(29-19(3)25-24)15-23(28)27-13-5-4-8-20(27)16-26-11-6-7-12-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,14,20H,4-8,11-13,15-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 603.74 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).