methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate

C18H26N2O4S — CID 51359905

IUPACmethyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CN(Cc3ccc(C)cc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C18H26N2O4S/c1-14-3-5-15(6-4-14)11-20-12-17(13-25(20,22)23)19-9-7-16(8-10-19)18(21)24-2/h3-6,16-17H,7-13H2,1-2H3
InChIKeyPXTVATKIIJQLIM-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.39
Rot. Bonds4

About methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate

methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate (PubChem CID 51359905) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate
PubChem CID51359905
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Namemethyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CN(Cc3ccc(C)cc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C18H26N2O4S/c1-14-3-5-15(6-4-14)11-20-12-17(13-25(20,22)23)19-9-7-16(8-10-19)18(21)24-2/h3-6,16-17H,7-13H2,1-2H3
InChIKeyPXTVATKIIJQLIM-UHFFFAOYSA-N
XLogP1.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate (CID 51359905) is methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2CN(Cc3ccc(C)cc3)S(=O)(=O)C2)CC1.
What is the InChIKey of methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate?
The InChIKey is PXTVATKIIJQLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-14-3-5-15(6-4-14)11-20-12-17(13-25(20,22)23)19-9-7-16(8-10-19)18(21)24-2/h3-6,16-17H,7-13H2,1-2H3.
What are the key properties of methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate?
methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate has a molecular weight of 366.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 51359905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).