2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

C23H25FN4S — CID 171779860

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(F)c(C#N)c(N2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H25FN4S/c1-16(2)11-17-12-19(24)18(14-25)21(13-17)28-9-7-27(8-10-28)15-23-26-20-5-3-4-6-22(20)29-23/h3-6,12-13,16H,7-11,15H2,1-2H3
InChIKeyBBADHWDONFBNIH-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.83
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (PubChem CID 171779860) has the molecular formula C23H25FN4S and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
PubChem CID171779860
Molecular FormulaC23H25FN4S
Molecular Weight408.55 g/mol
Exact Mass408.18
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(F)c(C#N)c(N2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H25FN4S/c1-16(2)11-17-12-19(24)18(14-25)21(13-17)28-9-7-27(8-10-28)15-23-26-20-5-3-4-6-22(20)29-23/h3-6,12-13,16H,7-11,15H2,1-2H3
InChIKeyBBADHWDONFBNIH-UHFFFAOYSA-N
XLogP4.83
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile
CID 171779928
2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile
CID 171779717
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
CID 171779821
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
CID 171780085
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile
CID 133421971
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
2-fluoro-6-[3-methyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
CID 171780087
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(oxetan-3-ylmethoxy)benzonitrile
CID 171779811
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 171779714
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9390358
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropoxy)benzoate
CID 171779815

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (CID 171779860) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is CC(C)Cc1cc(F)c(C#N)c(N2CCN(Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The InChIKey is BBADHWDONFBNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4S/c1-16(2)11-17-12-19(24)18(14-25)21(13-17)28-9-7-27(8-10-28)15-23-26-20-5-3-4-6-22(20)29-23/h3-6,12-13,16H,7-11,15H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile has a molecular weight of 408.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171779860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).