US9546152, example 33

C23H22N4O2S — CID 74222579

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-4-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@H](CN1C(=O)C2=CC=CC=C2C3=CSC=N3)OC4=NC=CC(=C4C)C#N
InChIInChI=1S/C23H22N4O2S/c1-15-7-8-18(29-22-16(2)17(11-24)9-10-25-22)12-27(15)23(28)20-6-4-3-5-19(20)21-13-30-14-26-21/h3-6,9-10,13-15,18H,7-8,12H2,1-2H3/t15-,18-/m1/s1
InChIKeyPHPUKRNBBIXYQK-CRAIPNDOSA-N
MW418.50 g/mol
LogP4.10
Rot. Bonds4

About US9546152, example 33

US9546152, example 33 (PubChem CID 74222579) has the molecular formula C23H22N4O2S and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-4-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound NameUS9546152, example 33
PubChem CID74222579
Molecular FormulaC23H22N4O2S
Molecular Weight418.50 g/mol
Exact Mass418.15
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-4-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@H](CN1C(=O)C2=CC=CC=C2C3=CSC=N3)OC4=NC=CC(=C4C)C#N
InChIInChI=1S/C23H22N4O2S/c1-15-7-8-18(29-22-16(2)17(11-24)9-10-25-22)12-27(15)23(28)20-6-4-3-5-19(20)21-13-30-14-26-21/h3-6,9-10,13-15,18H,7-8,12H2,1-2H3/t15-,18-/m1/s1
InChIKeyPHPUKRNBBIXYQK-CRAIPNDOSA-N
XLogP4.10
TPSA107.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity652

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US9546152, example 84
CID 74221903
US9546152, example 23
CID 74222406
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
CID 25124487
US9546152, example 18
CID 73603964
US9546152, example 22
CID 74222405
US9546152, example 26
CID 74222489
US9546152, example 28
CID 74222491
US9546152, example 34
CID 74222580
US9546152, example 35
CID 74222581
US9896452, Example 79
CID 89739407
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24794214
US9546152, example 25
CID 74222488

Frequently Asked Questions

What is the IUPAC name of US9546152, example 33?
The IUPAC name of US9546152, example 33 (CID 74222579) is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-4-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for US9546152, example 33?
The canonical SMILES for US9546152, example 33 is C[C@@H]1CC[C@H](CN1C(=O)C2=CC=CC=C2C3=CSC=N3)OC4=NC=CC(=C4C)C#N.
What is the InChIKey of US9546152, example 33?
The InChIKey is PHPUKRNBBIXYQK-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-7-8-18(29-22-16(2)17(11-24)9-10-25-22)12-27(15)23(28)20-6-4-3-5-19(20)21-13-30-14-26-21/h3-6,9-10,13-15,18H,7-8,12H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of US9546152, example 33?
US9546152, example 33 has a molecular weight of 418.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US9546152, example 33 is sourced from PubChem (CID 74222579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).