4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide

C26H26N4O2S — CID 89318368

IUPAC4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide
SMILESC=C1CC(NC(=O)c2ccc(-n3nc4c5ccccc5scc-4c3=O)cc2)CC(C)(C)N1C
InChIInChI=1S/C26H26N4O2S/c1-16-13-18(14-26(2,3)29(16)4)27-24(31)17-9-11-19(12-10-17)30-25(32)21-15-33-22-8-6-5-7-20(22)23(21)28-30/h5-12,15,18H,1,13-14H2,2-4H3,(H,27,31)
InChIKeyTZVGJTODKKBLSL-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.67
Rot. Bonds3

About 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide

4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide (PubChem CID 89318368) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide
PubChem CID89318368
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide
SMILESC=C1CC(NC(=O)c2ccc(-n3nc4c5ccccc5scc-4c3=O)cc2)CC(C)(C)N1C
InChIInChI=1S/C26H26N4O2S/c1-16-13-18(14-26(2,3)29(16)4)27-24(31)17-9-11-19(12-10-17)30-25(32)21-15-33-22-8-6-5-7-20(22)23(21)28-30/h5-12,15,18H,1,13-14H2,2-4H3,(H,27,31)
InChIKeyTZVGJTODKKBLSL-UHFFFAOYSA-N
XLogP4.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide?
The IUPAC name of 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide (CID 89318368) is 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide.
What is the SMILES notation for 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide?
The canonical SMILES for 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide is C=C1CC(NC(=O)c2ccc(-n3nc4c5ccccc5scc-4c3=O)cc2)CC(C)(C)N1C.
What is the InChIKey of 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide?
The InChIKey is TZVGJTODKKBLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-16-13-18(14-26(2,3)29(16)4)27-24(31)17-9-11-19(12-10-17)30-25(32)21-15-33-22-8-6-5-7-20(22)23(21)28-30/h5-12,15,18H,1,13-14H2,2-4H3,(H,27,31).
What are the key properties of 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide?
4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide has a molecular weight of 458.59 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxothiochromeno[4,3-c]pyrazol-2-yl)-N-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl)benzamide is sourced from PubChem (CID 89318368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).