methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate

C19H31N3O4S3 — CID 134818046

IUPACmethyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1N(C(=O)CSC(=S)N2CCCCC2)C(C)(C)SC1(C)C
InChIInChI=1S/C19H31N3O4S3/c1-18(2)15(16(25)20-11-14(24)26-5)22(19(3,4)29-18)13(23)12-28-17(27)21-9-7-6-8-10-21/h15H,6-12H2,1-5H3,(H,20,25)
InChIKeyYLZSIAWWXUMGFU-UHFFFAOYSA-N
MW461.68 g/mol
LogP2.24
Rot. Bonds5

About methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate

methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate (PubChem CID 134818046) has the molecular formula C19H31N3O4S3 and a molecular weight of 461.68 g/mol. Its IUPAC name is methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate
PubChem CID134818046
Molecular FormulaC19H31N3O4S3
Molecular Weight461.68 g/mol
Exact Mass461.15
IUPAC Namemethyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1N(C(=O)CSC(=S)N2CCCCC2)C(C)(C)SC1(C)C
InChIInChI=1S/C19H31N3O4S3/c1-18(2)15(16(25)20-11-14(24)26-5)22(19(3,4)29-18)13(23)12-28-17(27)21-9-7-6-8-10-21/h15H,6-12H2,1-5H3,(H,20,25)
InChIKeyYLZSIAWWXUMGFU-UHFFFAOYSA-N
XLogP2.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate (CID 134818046) is methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate is COC(=O)CNC(=O)C1N(C(=O)CSC(=S)N2CCCCC2)C(C)(C)SC1(C)C.
What is the InChIKey of methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate?
The InChIKey is YLZSIAWWXUMGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S3/c1-18(2)15(16(25)20-11-14(24)26-5)22(19(3,4)29-18)13(23)12-28-17(27)21-9-7-6-8-10-21/h15H,6-12H2,1-5H3,(H,20,25).
What are the key properties of methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate?
methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate has a molecular weight of 461.68 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2,5,5-tetramethyl-3-[2-(piperidine-1-carbothioylsulfanyl)acetyl]-1,3-thiazolidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 134818046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).