methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate

C17H22N2O4S — CID 14457934

IUPACmethyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSCN1C(=O)CCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H22N2O4S/c1-12-3-5-13(6-4-12)9-18-15(20)7-8-16(21)19-11-24-10-14(19)17(22)23-2/h3-6,14H,7-11H2,1-2H3,(H,18,20)
InChIKeyUXJQTLDEHGAQPB-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.47
Rot. Bonds6

About methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate

methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 14457934) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID14457934
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C1CSCN1C(=O)CCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H22N2O4S/c1-12-3-5-13(6-4-12)9-18-15(20)7-8-16(21)19-11-24-10-14(19)17(22)23-2/h3-6,14H,7-11H2,1-2H3,(H,18,20)
InChIKeyUXJQTLDEHGAQPB-UHFFFAOYSA-N
XLogP1.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

methyl (4R)-3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylate
CID 95989117
4-(4-aminopiperidin-1-yl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 92925458
N-[(4-methylphenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 9473849
N-[(4-methylphenyl)methyl]butanamide
CID 835678
4-[(4R)-4-formyl-1,3-thiazolidin-3-yl]-N-(naphthalen-2-ylmethyl)-4-oxobutanamide
CID 14458004
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
N-benzyl-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 42749079
3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172225
3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359216
(4R)-N-[(3-methoxyphenyl)methyl]-3-pentanoyl-1,3-thiazolidine-4-carboxamide
CID 95737503
methyl 3-benzyl-1,3-thiazolidine-4-carboxylate;3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 159766642
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 26695901

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate (CID 14457934) is methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate is COC(=O)C1CSCN1C(=O)CCC(=O)NCc1ccc(C)cc1.
What is the InChIKey of methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is UXJQTLDEHGAQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12-3-5-13(6-4-12)9-18-15(20)7-8-16(21)19-11-24-10-14(19)17(22)23-2/h3-6,14H,7-11H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate?
methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-methylphenyl)methylamino]-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 14457934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).