(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid

C18H20N2O4S — CID 125150261

IUPAC(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCOC[C@H]3C(=O)O)s2)c(C)c1
InChIInChI=1S/C18H20N2O4S/c1-10-4-5-13(11(2)8-10)16-19-12(3)15(25-16)17(21)20-6-7-24-9-14(20)18(22)23/h4-5,8,14H,6-7,9H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyCLTBMAZVNZEJST-AWEZNQCLSA-N
MW360.44 g/mol
LogP2.66
Rot. Bonds3

About (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid

(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125150261) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
PubChem CID125150261
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCOC[C@H]3C(=O)O)s2)c(C)c1
InChIInChI=1S/C18H20N2O4S/c1-10-4-5-13(11(2)8-10)16-19-12(3)15(25-16)17(21)20-6-7-24-9-14(20)18(22)23/h4-5,8,14H,6-7,9H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyCLTBMAZVNZEJST-AWEZNQCLSA-N
XLogP2.66
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
CID 99639718
4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 119215888
(3R)-4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 125150119
(3R)-4-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125152105
ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate
CID 52853298
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
CID 47085113
(3-methylmorpholin-4-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110309752
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-6-methylpiperidine-3-carboxamide
CID 71882911
(3S)-4-(3-methylthiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513592
(3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125119514
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540320
(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 56503064

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid (CID 125150261) is (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid is Cc1ccc(-c2nc(C)c(C(=O)N3CCOC[C@H]3C(=O)O)s2)c(C)c1.
What is the InChIKey of (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is CLTBMAZVNZEJST-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-10-4-5-13(11(2)8-10)16-19-12(3)15(25-16)17(21)20-6-7-24-9-14(20)18(22)23/h4-5,8,14H,6-7,9H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?
(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125150261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).