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

C25H35N3O8S — CID 171671615

IUPACN-[2-(dimethylamino)ethyl]-2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(C)c(-c2nc(C)sc2CC(=O)N(C)CCN(C)C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3OS.C6H8O7/c1-13-7-8-14(2)16(11-13)19-17(24-15(3)20-19)12-18(23)22(6)10-9-21(4)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11H,9-10,12H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMLXNGEZDTMQYOP-UHFFFAOYSA-N
MW537.64 g/mol
LogP2.05
Rot. Bonds11

About 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

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 (PubChem CID 171671615) has the molecular formula C25H35N3O8S and a molecular weight of 537.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671615
Molecular FormulaC25H35N3O8S
Molecular Weight537.64 g/mol
Exact Mass537.21
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(C)c(-c2nc(C)sc2CC(=O)N(C)CCN(C)C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H27N3OS.C6H8O7/c1-13-7-8-14(2)16(11-13)19-17(24-15(3)20-19)12-18(23)22(6)10-9-21(4)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11H,9-10,12H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMLXNGEZDTMQYOP-UHFFFAOYSA-N
XLogP2.05
TPSA168.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(-c2nc(C)sc2CC(=O)N(C)CCN(C)C)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is MLXNGEZDTMQYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.C6H8O7/c1-13-7-8-14(2)16(11-13)19-17(24-15(3)20-19)12-18(23)22(6)10-9-21(4)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11H,9-10,12H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 537.64 g/mol, XLogP of 2.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171671615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).