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

C21H27FN4S — CID 171779937

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

IUPAC2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCc1cnc(C(C)N2CCN(c3cc(CC(C)C)cc(F)c3C#N)CC2)s1
InChIInChI=1S/C21H27FN4S/c1-14(2)9-17-10-19(22)18(12-23)20(11-17)26-7-5-25(6-8-26)16(4)21-24-13-15(3)27-21/h10-11,13-14,16H,5-9H2,1-4H3
InChIKeyPXUGTUPWJDMQPD-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.54
Rot. Bonds5

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

2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 171779937) has the molecular formula C21H27FN4S and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID171779937
Molecular FormulaC21H27FN4S
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Name2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCc1cnc(C(C)N2CCN(c3cc(CC(C)C)cc(F)c3C#N)CC2)s1
InChIInChI=1S/C21H27FN4S/c1-14(2)9-17-10-19(22)18(12-23)20(11-17)26-7-5-25(6-8-26)16(4)21-24-13-15(3)27-21/h10-11,13-14,16H,5-9H2,1-4H3
InChIKeyPXUGTUPWJDMQPD-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
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-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile (CID 171779937) is 2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile is Cc1cnc(C(C)N2CCN(c3cc(CC(C)C)cc(F)c3C#N)CC2)s1.
What is the InChIKey of 2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is PXUGTUPWJDMQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4S/c1-14(2)9-17-10-19(22)18(12-23)20(11-17)26-7-5-25(6-8-26)16(4)21-24-13-15(3)27-21/h10-11,13-14,16H,5-9H2,1-4H3.
What are the key properties of 2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile?
2-fluoro-4-(2-methylpropyl)-6-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 386.54 g/mol, XLogP of 4.54, 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-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171779937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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