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

C42H56N12O3S — CID 175516645

IUPAC1,2,2,3,3-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
SMILESCC1C(Oc2ccc(-c3ccc(-c4cn[nH]c4)[nH]c3=O)nn2)CCN(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.Nc1nnc(Oc2cccc(-c3cn[nH]c3)c2)s1
InChIInChI=1S/C21H26N6O2.C11H9N5OS.C10H21N/c1-13-18(9-10-27(4)21(13,2)3)29-19-8-7-17(25-26-19)15-5-6-16(24-20(15)28)14-11-22-23-12-14;12-10-15-16-11(18-10)17-9-3-1-2-7(4-9)8-5-13-14-6-8;1-9(2)7-6-8-11(5)10(9,3)4/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,23)(H,24,28);1-6H,(H2,12,15)(H,13,14);6-8H2,1-5H3
InChIKeyBJWMADIWXIDMNB-UHFFFAOYSA-N
MW809.06 g/mol
LogP7.54
Rot. Bonds7

About 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

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 (PubChem CID 175516645) has the molecular formula C42H56N12O3S and a molecular weight of 809.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,2,3,3-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
PubChem CID175516645
Molecular FormulaC42H56N12O3S
Molecular Weight809.06 g/mol
Exact Mass808.43
IUPAC Name1,2,2,3,3-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
SMILESCC1C(Oc2ccc(-c3ccc(-c4cn[nH]c4)[nH]c3=O)nn2)CCN(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.Nc1nnc(Oc2cccc(-c3cn[nH]c3)c2)s1
InChIInChI=1S/C21H26N6O2.C11H9N5OS.C10H21N/c1-13-18(9-10-27(4)21(13,2)3)29-19-8-7-17(25-26-19)15-5-6-16(24-20(15)28)14-11-22-23-12-14;12-10-15-16-11(18-10)17-9-3-1-2-7(4-9)8-5-13-14-6-8;1-9(2)7-6-8-11(5)10(9,3)4/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,23)(H,24,28);1-6H,(H2,12,15)(H,13,14);6-8H2,1-5H3
InChIKeyBJWMADIWXIDMNB-UHFFFAOYSA-N
XLogP7.54
TPSA192.74 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(Oc2ccc(-c3ccc(-c4cn[nH]c4)[nH]c3=O)nn2)CCN(C)C1(C)C.CN1CCCC(C)(C)C1(C)C.Nc1nnc(Oc2cccc(-c3cn[nH]c3)c2)s1.
What is the InChIKey of 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?
The InChIKey is BJWMADIWXIDMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.C11H9N5OS.C10H21N/c1-13-18(9-10-27(4)21(13,2)3)29-19-8-7-17(25-26-19)15-5-6-16(24-20(15)28)14-11-22-23-12-14;12-10-15-16-11(18-10)17-9-3-1-2-7(4-9)8-5-13-14-6-8;1-9(2)7-6-8-11(5)10(9,3)4/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,23)(H,24,28);1-6H,(H2,12,15)(H,13,14);6-8H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 809.06 g/mol, XLogP of 7.54, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175516645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).