N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide

C17H26N4O4S — CID 41326625

IUPACN'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)C(=O)NC1CCCCC1)CS(=O)(=O)C2
InChIInChI=1S/C17H26N4O4S/c1-17(2,3)21-14(12-9-26(24,25)10-13(12)20-21)19-16(23)15(22)18-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyXVDGOVWQYXNXOI-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.45
Rot. Bonds2

About N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide

N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide (PubChem CID 41326625) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide.

Molecular Properties

Compound NameN'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide
PubChem CID41326625
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC NameN'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)C(=O)NC1CCCCC1)CS(=O)(=O)C2
InChIInChI=1S/C17H26N4O4S/c1-17(2,3)21-14(12-9-26(24,25)10-13(12)20-21)19-16(23)15(22)18-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyXVDGOVWQYXNXOI-UHFFFAOYSA-N
XLogP1.45
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide?
The IUPAC name of N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide (CID 41326625) is N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide.
What is the SMILES notation for N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide?
The canonical SMILES for N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide is CC(C)(C)n1nc2c(c1NC(=O)C(=O)NC1CCCCC1)CS(=O)(=O)C2.
What is the InChIKey of N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide?
The InChIKey is XVDGOVWQYXNXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-17(2,3)21-14(12-9-26(24,25)10-13(12)20-21)19-16(23)15(22)18-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,18,22)(H,19,23).
What are the key properties of N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide?
N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide has a molecular weight of 382.49 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-cyclohexyloxamide is sourced from PubChem (CID 41326625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).