2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C24H23FN4O2S — CID 74222667

IUPAC2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1nc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FN4O2S/c1-14-4-9-20(31-23-15(2)18(12-26)10-11-27-23)13-29(14)24(30)21-22(32-16(3)28-21)17-5-7-19(25)8-6-17/h5-8,10-11,14,20H,4,9,13H2,1-3H3/t14-,20-/m1/s1
InChIKeyKIYVTVFULTUXJQ-JLTOFOAXSA-N
MW450.54 g/mol
LogP4.90
Rot. Bonds4

About 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74222667) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74222667
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1nc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FN4O2S/c1-14-4-9-20(31-23-15(2)18(12-26)10-11-27-23)13-29(14)24(30)21-22(32-16(3)28-21)17-5-7-19(25)8-6-17/h5-8,10-11,14,20H,4,9,13H2,1-3H3/t14-,20-/m1/s1
InChIKeyKIYVTVFULTUXJQ-JLTOFOAXSA-N
XLogP4.90
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74222667) is 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1nc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is KIYVTVFULTUXJQ-JLTOFOAXSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-14-4-9-20(31-23-15(2)18(12-26)10-11-27-23)13-29(14)24(30)21-22(32-16(3)28-21)17-5-7-19(25)8-6-17/h5-8,10-11,14,20H,4,9,13H2,1-3H3/t14-,20-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 450.54 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74222667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).