2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide

C22H21N5O3S — CID 55480092

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
SMILESCN(CC(=O)Nc1c2c(nn1-c1ccccc1)CCC2)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H21N5O3S/c1-26(22-17-10-5-6-13-19(17)31(29,30)25-22)14-20(28)23-21-16-11-7-12-18(16)24-27(21)15-8-3-2-4-9-15/h2-6,8-10,13H,7,11-12,14H2,1H3,(H,23,28)
InChIKeyWCAMJQQPOOMFOL-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.38
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide (PubChem CID 55480092) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
PubChem CID55480092
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
SMILESCN(CC(=O)Nc1c2c(nn1-c1ccccc1)CCC2)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H21N5O3S/c1-26(22-17-10-5-6-13-19(17)31(29,30)25-22)14-20(28)23-21-16-11-7-12-18(16)24-27(21)15-8-3-2-4-9-15/h2-6,8-10,13H,7,11-12,14H2,1H3,(H,23,28)
InChIKeyWCAMJQQPOOMFOL-UHFFFAOYSA-N
XLogP2.38
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide (CID 55480092) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide is CN(CC(=O)Nc1c2c(nn1-c1ccccc1)CCC2)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide?
The InChIKey is WCAMJQQPOOMFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-26(22-17-10-5-6-13-19(17)31(29,30)25-22)14-20(28)23-21-16-11-7-12-18(16)24-27(21)15-8-3-2-4-9-15/h2-6,8-10,13H,7,11-12,14H2,1H3,(H,23,28).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide is sourced from PubChem (CID 55480092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).