1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide

C15H21N3O4S — CID 167261478

IUPAC1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
SMILESO=C1CSC(=O)N1CCNC(=O)C1(C(=O)NC2CCC2)CCC1
InChIInChI=1S/C15H21N3O4S/c19-11-9-23-14(22)18(11)8-7-16-12(20)15(5-2-6-15)13(21)17-10-3-1-4-10/h10H,1-9H2,(H,16,20)(H,17,21)
InChIKeyRCBSSWZBGMHTDT-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.64
Rot. Bonds6

About 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide

1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide (PubChem CID 167261478) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
PubChem CID167261478
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
SMILESO=C1CSC(=O)N1CCNC(=O)C1(C(=O)NC2CCC2)CCC1
InChIInChI=1S/C15H21N3O4S/c19-11-9-23-14(22)18(11)8-7-16-12(20)15(5-2-6-15)13(21)17-10-3-1-4-10/h10H,1-9H2,(H,16,20)(H,17,21)
InChIKeyRCBSSWZBGMHTDT-UHFFFAOYSA-N
XLogP0.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide (CID 167261478) is 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide is O=C1CSC(=O)N1CCNC(=O)C1(C(=O)NC2CCC2)CCC1.
What is the InChIKey of 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide?
The InChIKey is RCBSSWZBGMHTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c19-11-9-23-14(22)18(11)8-7-16-12(20)15(5-2-6-15)13(21)17-10-3-1-4-10/h10H,1-9H2,(H,16,20)(H,17,21).
What are the key properties of 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide?
1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 339.42 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 167261478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).