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2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile

C21H27FN4S — CID 171779887

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
SMILESCc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C#N)C[C@@H]2C)s1
InChIInChI=1S/C21H27FN4S/c1-14(2)7-17-8-19(22)18(10-23)20(9-17)26-6-5-25(15(3)12-26)13-21-24-11-16(4)27-21/h8-9,11,14-15H,5-7,12-13H2,1-4H3/t15-/m0/s1
InChIKeyPKLKZSHBERLUMV-HNNXBMFYSA-N
MW386.54 g/mol
LogP4.37
Rot. Bonds5

About 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile

2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile (PubChem CID 171779887) has the molecular formula C21H27FN4S and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
PubChem CID171779887
Molecular FormulaC21H27FN4S
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Name2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
SMILESCc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C#N)C[C@@H]2C)s1
InChIInChI=1S/C21H27FN4S/c1-14(2)7-17-8-19(22)18(10-23)20(9-17)26-6-5-25(15(3)12-26)13-21-24-11-16(4)27-21/h8-9,11,14-15H,5-7,12-13H2,1-4H3/t15-/m0/s1
InChIKeyPKLKZSHBERLUMV-HNNXBMFYSA-N
XLogP4.37
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile (CID 171779887) is 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile is Cc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C#N)C[C@@H]2C)s1.
What is the InChIKey of 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The InChIKey is PKLKZSHBERLUMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27FN4S/c1-14(2)7-17-8-19(22)18(10-23)20(9-17)26-6-5-25(15(3)12-26)13-21-24-11-16(4)27-21/h8-9,11,14-15H,5-7,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile has a molecular weight of 386.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3S)-3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171779887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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