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

C22H29FN4S — CID 171779864

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

IUPAC2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
SMILESCc1cnc(C(C)N2CCN(c3cc(CC(C)C)cc(F)c3C#N)C[C@@H]2C)s1
InChIInChI=1S/C22H29FN4S/c1-14(2)8-18-9-20(23)19(11-24)21(10-18)26-6-7-27(15(3)13-26)17(5)22-25-12-16(4)28-22/h9-10,12,14-15,17H,6-8,13H2,1-5H3/t15-,17?/m0/s1
InChIKeyHVEONKUYILNQBQ-MYJWUSKBSA-N
MW400.57 g/mol
LogP4.93
Rot. Bonds5

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

2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile (PubChem CID 171779864) has the molecular formula C22H29FN4S and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
PubChem CID171779864
Molecular FormulaC22H29FN4S
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
SMILESCc1cnc(C(C)N2CCN(c3cc(CC(C)C)cc(F)c3C#N)C[C@@H]2C)s1
InChIInChI=1S/C22H29FN4S/c1-14(2)8-18-9-20(23)19(11-24)21(10-18)26-6-7-27(15(3)13-26)17(5)22-25-12-16(4)28-22/h9-10,12,14-15,17H,6-8,13H2,1-5H3/t15-,17?/m0/s1
InChIKeyHVEONKUYILNQBQ-MYJWUSKBSA-N
XLogP4.93
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.93
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-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile (CID 171779864) is 2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile is Cc1cnc(C(C)N2CCN(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-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
The InChIKey is HVEONKUYILNQBQ-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H29FN4S/c1-14(2)8-18-9-20(23)19(11-24)21(10-18)26-6-7-27(15(3)13-26)17(5)22-25-12-16(4)28-22/h9-10,12,14-15,17H,6-8,13H2,1-5H3/t15-,17?/m0/s1.
What are the key properties of 2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile?
2-fluoro-6-[(3S)-3-methyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile has a molecular weight of 400.57 g/mol, XLogP of 4.93, 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-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171779864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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