N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide

C13H22N4O3S — CID 78889403

IUPACN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCS2(=O)=O)n(C(C)(C)C)n1
InChIInChI=1S/C13H22N4O3S/c1-10-8-11(17(15-10)13(2,3)4)14-12(18)9-16-6-5-7-21(16,19)20/h8H,5-7,9H2,1-4H3,(H,14,18)
InChIKeyJIKBHWFGWMEFQP-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.92
Rot. Bonds3

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide

N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide (PubChem CID 78889403) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide
PubChem CID78889403
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCS2(=O)=O)n(C(C)(C)C)n1
InChIInChI=1S/C13H22N4O3S/c1-10-8-11(17(15-10)13(2,3)4)14-12(18)9-16-6-5-7-21(16,19)20/h8H,5-7,9H2,1-4H3,(H,14,18)
InChIKeyJIKBHWFGWMEFQP-UHFFFAOYSA-N
XLogP0.92
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide?
The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide (CID 78889403) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide.
What is the SMILES notation for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide?
The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide is Cc1cc(NC(=O)CN2CCCS2(=O)=O)n(C(C)(C)C)n1.
What is the InChIKey of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide?
The InChIKey is JIKBHWFGWMEFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-10-8-11(17(15-10)13(2,3)4)14-12(18)9-16-6-5-7-21(16,19)20/h8H,5-7,9H2,1-4H3,(H,14,18).
What are the key properties of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide?
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide has a molecular weight of 314.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide is sourced from PubChem (CID 78889403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).