3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile

C20H17ClN4OS — CID 121081490

IUPAC3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)nc12
InChIInChI=1S/C20H17ClN4OS/c1-13-16(21)5-6-17-18(13)23-20(27-17)25-9-7-24(8-10-25)19(26)15-4-2-3-14(11-15)12-22/h2-6,11H,7-10H2,1H3
InChIKeyVBXHHUWOQBCLEE-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.09
Rot. Bonds2

About 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile

3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 121081490) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID121081490
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)nc12
InChIInChI=1S/C20H17ClN4OS/c1-13-16(21)5-6-17-18(13)23-20(27-17)25-9-7-24(8-10-25)19(26)15-4-2-3-14(11-15)12-22/h2-6,11H,7-10H2,1H3
InChIKeyVBXHHUWOQBCLEE-UHFFFAOYSA-N
XLogP4.09
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 41148293
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41027463
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41027399
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539494
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791
[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116948
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile (CID 121081490) is 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile is Cc1c(Cl)ccc2sc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)nc12.
What is the InChIKey of 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is VBXHHUWOQBCLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-16(21)5-6-17-18(13)23-20(27-17)25-9-7-24(8-10-25)19(26)15-4-2-3-14(11-15)12-22/h2-6,11H,7-10H2,1H3.
What are the key properties of 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile?
3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 396.90 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 121081490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).