benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate

C25H24N4O3S — CID 45498100

IUPACbenzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate
SMILESO=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)OCc1ccccc1
InChIInChI=1S/C25H24N4O3S/c30-20(32-17-18-10-4-1-5-11-18)16-29-24(31)22-23(21(27-29)19-12-6-2-7-13-19)33-25(26-22)28-14-8-3-9-15-28/h1-2,4-7,10-13H,3,8-9,14-17H2
InChIKeyGGQFUQYUZYSBFC-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.25
Rot. Bonds6

About benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate

benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate (PubChem CID 45498100) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate
PubChem CID45498100
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Namebenzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate
SMILESO=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)OCc1ccccc1
InChIInChI=1S/C25H24N4O3S/c30-20(32-17-18-10-4-1-5-11-18)16-29-24(31)22-23(21(27-29)19-12-6-2-7-13-19)33-25(26-22)28-14-8-3-9-15-28/h1-2,4-7,10-13H,3,8-9,14-17H2
InChIKeyGGQFUQYUZYSBFC-UHFFFAOYSA-N
XLogP4.25
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 45498091
N-(2,6-dimethylphenyl)-2-(4-oxo-7-phenyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 30836517
N-(furan-2-ylmethyl)-2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 45498097
N-benzyl-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905876
N-(2,6-dimethylphenyl)-2-(4-oxo-2-piperidin-1-yl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 30836671
ethyl 2-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]acetate
CID 16905875
benzyl 2-(4,5-diphenyltriazol-1-yl)acetate
CID 59363132
2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)-N-(2-phenylethyl)acetamide
CID 16905880
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanamine
CID 62765688
N-(3-chloro-2-methylphenyl)-2-[7-(furan-2-yl)-4-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 30836842
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate?
The IUPAC name of benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate (CID 45498100) is benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate.
What is the SMILES notation for benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate?
The canonical SMILES for benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate is O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate?
The InChIKey is GGQFUQYUZYSBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-20(32-17-18-10-4-1-5-11-18)16-29-24(31)22-23(21(27-29)19-12-6-2-7-13-19)33-25(26-22)28-14-8-3-9-15-28/h1-2,4-7,10-13H,3,8-9,14-17H2.
What are the key properties of benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate?
benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate has a molecular weight of 460.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-oxo-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetate is sourced from PubChem (CID 45498100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).