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

C19H15FN4OS — CID 7292583

IUPAC4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
InChIInChI=1S/C19H15FN4OS/c20-15-5-6-16-17(11-15)26-19(22-16)24-9-7-23(8-10-24)18(25)14-3-1-13(12-21)2-4-14/h1-6,11H,7-10H2
InChIKeyVPSBQQKBEIFAPY-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.27
Rot. Bonds2

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

4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 7292583) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID7292583
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
InChIInChI=1S/C19H15FN4OS/c20-15-5-6-16-17(11-15)26-19(22-16)24-9-7-23(8-10-24)18(25)14-3-1-13(12-21)2-4-14/h1-6,11H,7-10H2
InChIKeyVPSBQQKBEIFAPY-UHFFFAOYSA-N
XLogP3.27
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile (CID 7292583) is 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1.
What is the InChIKey of 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is VPSBQQKBEIFAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS/c20-15-5-6-16-17(11-15)26-19(22-16)24-9-7-23(8-10-24)18(25)14-3-1-13(12-21)2-4-14/h1-6,11H,7-10H2.
What are the key properties of 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 7292583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).