methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate

C14H20N2O3S — CID 90947719

IUPACmethyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate
SMILESCOC(=O)N1CC(C)(C)N(Cc2ccc(OC)cc2)S1
InChIInChI=1S/C14H20N2O3S/c1-14(2)10-15(13(17)19-4)20-16(14)9-11-5-7-12(18-3)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyADOUNBXYRXTRPY-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.92
Rot. Bonds3

About methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate

methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate (PubChem CID 90947719) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate
PubChem CID90947719
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate
SMILESCOC(=O)N1CC(C)(C)N(Cc2ccc(OC)cc2)S1
InChIInChI=1S/C14H20N2O3S/c1-14(2)10-15(13(17)19-4)20-16(14)9-11-5-7-12(18-3)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyADOUNBXYRXTRPY-UHFFFAOYSA-N
XLogP2.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-methyl-6-oxopiperidine-3-carboxylic acid
CID 129101345
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
N-(4-methoxyphenyl)-2-methyloxirane-2-carboxamide
CID 87336938
methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate?
The IUPAC name of methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate (CID 90947719) is methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate is COC(=O)N1CC(C)(C)N(Cc2ccc(OC)cc2)S1.
What is the InChIKey of methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate?
The InChIKey is ADOUNBXYRXTRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2)10-15(13(17)19-4)20-16(14)9-11-5-7-12(18-3)8-6-11/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate?
methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,2,5-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 90947719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).