3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile

C23H22N4O2S — CID 74222750

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2nccs2)C1
InChIInChI=1S/C23H22N4O2S/c1-15-7-8-18(29-21-16(2)17(13-24)9-10-25-21)14-27(15)23(28)20-6-4-3-5-19(20)22-26-11-12-30-22/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1
InChIKeyICHOHAILFUZAEE-CRAIPNDOSA-N
MW418.52 g/mol
LogP4.46
Rot. Bonds4

About 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile

3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74222750) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74222750
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2nccs2)C1
InChIInChI=1S/C23H22N4O2S/c1-15-7-8-18(29-21-16(2)17(13-24)9-10-25-21)14-27(15)23(28)20-6-4-3-5-19(20)22-26-11-12-30-22/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1
InChIKeyICHOHAILFUZAEE-CRAIPNDOSA-N
XLogP4.46
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.46
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
[6-[(5-Fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
CID 46199463
US9546152, example 25
CID 74222488
US9546152, example 41
CID 74222667

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74222750) is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2nccs2)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is ICHOHAILFUZAEE-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-7-8-18(29-21-16(2)17(13-24)9-10-25-21)14-27(15)23(28)20-6-4-3-5-19(20)22-26-11-12-30-22/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 418.52 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-thiazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74222750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).