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

C20H25FN4S — CID 171779796

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

IUPAC2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C#N)CC2)s1
InChIInChI=1S/C20H25FN4S/c1-14(2)8-16-9-18(21)17(11-22)19(10-16)25-6-4-24(5-7-25)13-20-23-12-15(3)26-20/h9-10,12,14H,4-8,13H2,1-3H3
InChIKeyISWQCBZHIKJJDW-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.98
Rot. Bonds5

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

2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 171779796) has the molecular formula C20H25FN4S and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID171779796
Molecular FormulaC20H25FN4S
Molecular Weight372.51 g/mol
Exact Mass372.18
IUPAC Name2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C#N)CC2)s1
InChIInChI=1S/C20H25FN4S/c1-14(2)8-16-9-18(21)17(11-22)19(10-16)25-6-4-24(5-7-25)13-20-23-12-15(3)26-20/h9-10,12,14H,4-8,13H2,1-3H3
InChIKeyISWQCBZHIKJJDW-UHFFFAOYSA-N
XLogP3.98
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile (CID 171779796) is 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile is Cc1cnc(CN2CCN(c3cc(CC(C)C)cc(F)c3C#N)CC2)s1.
What is the InChIKey of 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is ISWQCBZHIKJJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4S/c1-14(2)8-16-9-18(21)17(11-22)19(10-16)25-6-4-24(5-7-25)13-20-23-12-15(3)26-20/h9-10,12,14H,4-8,13H2,1-3H3.
What are the key properties of 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 372.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methylpropyl)-6-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171779796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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