N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one

C42H54N12O3S — CID 159089794

IUPACN-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one
SMILESCC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)[nH]c3=O)nn2)CC(C)(C)N1.CN(c1nnc(Oc2cccc(-c3cn[nH]c3)c2)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H26N6O2.C21H28N6OS/c1-20(2)9-14(10-21(3,4)27-20)29-18-8-7-17(25-26-18)15-5-6-16(24-19(15)28)13-11-22-23-12-13;1-20(2)10-16(11-21(3,4)26-20)27(5)18-24-25-19(29-18)28-17-8-6-7-14(9-17)15-12-22-23-13-15/h5-8,11-12,14,27H,9-10H2,1-4H3,(H,22,23)(H,24,28);6-9,12-13,16,26H,10-11H2,1-5H3,(H,22,23)
InChIKeyKBXJKYWPBAMWHN-UHFFFAOYSA-N
MW807.04 g/mol
LogP7.38
Rot. Bonds9

About N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one

N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one (PubChem CID 159089794) has the molecular formula C42H54N12O3S and a molecular weight of 807.04 g/mol. Its IUPAC name is N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound NameN-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one
PubChem CID159089794
Molecular FormulaC42H54N12O3S
Molecular Weight807.04 g/mol
Exact Mass806.42
IUPAC NameN-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one
SMILESCC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)[nH]c3=O)nn2)CC(C)(C)N1.CN(c1nnc(Oc2cccc(-c3cn[nH]c3)c2)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H26N6O2.C21H28N6OS/c1-20(2)9-14(10-21(3,4)27-20)29-18-8-7-17(25-26-18)15-5-6-16(24-19(15)28)13-11-22-23-12-13;1-20(2)10-16(11-21(3,4)26-20)27(5)18-24-25-19(29-18)28-17-8-6-7-14(9-17)15-12-22-23-13-15/h5-8,11-12,14,27H,9-10H2,1-4H3,(H,22,23)(H,24,28);6-9,12-13,16,26H,10-11H2,1-5H3,(H,22,23)
InChIKeyKBXJKYWPBAMWHN-UHFFFAOYSA-N
XLogP7.38
TPSA187.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.04
LogP ≤ 57.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one 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

3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 158741160
2-[6-(2,7-diazaspiro[3.4]octan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;3-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-6-(1H-pyrazol-4-yl)-1H-pyridin-2-one;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one
CID 157160646
6-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine;3-[2-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazine;N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;3-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-6-(1H-pyrazol-4-yl)-1H-pyridin-2-one;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one
CID 158714238
2-[6-(2,7-diazaspiro[3.4]octan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;N-methyl-5-[4-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one
CID 161879258
1,2,2,3,3-pentamethylpiperidine;5-[3-(1H-pyrazol-4-yl)phenoxy]-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(1,2,2,3-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one
CID 175516645

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one?
The IUPAC name of N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one (CID 159089794) is N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one?
The canonical SMILES for N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one is CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)[nH]c3=O)nn2)CC(C)(C)N1.CN(c1nnc(Oc2cccc(-c3cn[nH]c3)c2)s1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one?
The InChIKey is KBXJKYWPBAMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.C21H28N6OS/c1-20(2)9-14(10-21(3,4)27-20)29-18-8-7-17(25-26-18)15-5-6-16(24-19(15)28)13-11-22-23-12-13;1-20(2)10-16(11-21(3,4)26-20)27(5)18-24-25-19(29-18)28-17-8-6-7-14(9-17)15-12-22-23-13-15/h5-8,11-12,14,27H,9-10H2,1-4H3,(H,22,23)(H,24,28);6-9,12-13,16,26H,10-11H2,1-5H3,(H,22,23).
What are the key properties of N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one?
N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one has a molecular weight of 807.04 g/mol, XLogP of 7.38, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine;6-(1H-pyrazol-4-yl)-3-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 159089794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).