4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile

C19H14F2N4OS — CID 7539639

IUPAC4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIInChI=1S/C19H14F2N4OS/c20-14-9-15(21)17-16(10-14)27-19(23-17)25-7-5-24(6-8-25)18(26)13-3-1-12(11-22)2-4-13/h1-4,9-10H,5-8H2
InChIKeyNLIBLBYGJHJMDN-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.41
Rot. Bonds2

About 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile

4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 7539639) has the molecular formula C19H14F2N4OS and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID7539639
Molecular FormulaC19H14F2N4OS
Molecular Weight384.41 g/mol
Exact Mass384.09
IUPAC Name4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIInChI=1S/C19H14F2N4OS/c20-14-9-15(21)17-16(10-14)27-19(23-17)25-7-5-24(6-8-25)18(26)13-3-1-12(11-22)2-4-13/h1-4,9-10H,5-8H2
InChIKeyNLIBLBYGJHJMDN-UHFFFAOYSA-N
XLogP3.41
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116427
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116409
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172898649
1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116420
N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116441
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 43983197
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 43983179
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 16848847
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028399
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 43982569

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile (CID 7539639) is 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1.
What is the InChIKey of 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is NLIBLBYGJHJMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS/c20-14-9-15(21)17-16(10-14)27-19(23-17)25-7-5-24(6-8-25)18(26)13-3-1-12(11-22)2-4-13/h1-4,9-10H,5-8H2.
What are the key properties of 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 384.41 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 7539639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).