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

C14H19N3O4S — CID 167261232

IUPAC1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide
SMILESO=C1CSC(=O)N1CCNC(=O)C1(C(=O)NC2CCC2)CC1
InChIInChI=1S/C14H19N3O4S/c18-10-8-22-13(21)17(10)7-6-15-11(19)14(4-5-14)12(20)16-9-2-1-3-9/h9H,1-8H2,(H,15,19)(H,16,20)
InChIKeyZTVXQURNQQPQEB-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.25
Rot. Bonds6

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

1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 167261232) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide
PubChem CID167261232
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide
SMILESO=C1CSC(=O)N1CCNC(=O)C1(C(=O)NC2CCC2)CC1
InChIInChI=1S/C14H19N3O4S/c18-10-8-22-13(21)17(10)7-6-15-11(19)14(4-5-14)12(20)16-9-2-1-3-9/h9H,1-8H2,(H,15,19)(H,16,20)
InChIKeyZTVXQURNQQPQEB-UHFFFAOYSA-N
XLogP0.25
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.25
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]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide (CID 167261232) is 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide is O=C1CSC(=O)N1CCNC(=O)C1(C(=O)NC2CCC2)CC1.
What is the InChIKey of 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is ZTVXQURNQQPQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c18-10-8-22-13(21)17(10)7-6-15-11(19)14(4-5-14)12(20)16-9-2-1-3-9/h9H,1-8H2,(H,15,19)(H,16,20).
What are the key properties of 1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide?
1-N'-cyclobutyl-1-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 325.39 g/mol, XLogP of 0.25, 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]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 167261232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).