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

C20H25FN4S — CID 171780061

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

IUPAC3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1cnc(CN2CCN(c3c(C#N)ccc(CC(C)C)c3F)CC2)s1
InChIInChI=1S/C20H25FN4S/c1-14(2)10-16-4-5-17(11-22)20(19(16)21)25-8-6-24(7-9-25)13-18-23-12-15(3)26-18/h4-5,12,14H,6-10,13H2,1-3H3
InChIKeyPCWQPIJRVBBJEZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.98
Rot. Bonds5

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

3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 171780061) has the molecular formula C20H25FN4S and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID171780061
Molecular FormulaC20H25FN4S
Molecular Weight372.51 g/mol
Exact Mass372.18
IUPAC Name3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCc1cnc(CN2CCN(c3c(C#N)ccc(CC(C)C)c3F)CC2)s1
InChIInChI=1S/C20H25FN4S/c1-14(2)10-16-4-5-17(11-22)20(19(16)21)25-8-6-24(7-9-25)13-18-23-12-15(3)26-18/h4-5,12,14H,6-10,13H2,1-3H3
InChIKeyPCWQPIJRVBBJEZ-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 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile (CID 171780061) is 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile is Cc1cnc(CN2CCN(c3c(C#N)ccc(CC(C)C)c3F)CC2)s1.
What is the InChIKey of 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is PCWQPIJRVBBJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4S/c1-14(2)10-16-4-5-17(11-22)20(19(16)21)25-8-6-24(7-9-25)13-18-23-12-15(3)26-18/h4-5,12,14H,6-10,13H2,1-3H3.
What are the key properties of 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-(2-methylpropyl)-2-[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 3-fluoro-4-(2-methylpropyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171780061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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