3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one

C21H24ClN3OS — CID 118713592

IUPAC3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClN3OS/c22-17-6-5-7-18(16-17)24-14-12-23(13-15-24)10-3-4-11-25-19-8-1-2-9-20(19)27-21(25)26/h1-2,5-9,16H,3-4,10-15H2
InChIKeyLLOBFQZXDJVJPB-UHFFFAOYSA-N
MW401.96 g/mol
LogP4.32
Rot. Bonds6

About 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one

3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (PubChem CID 118713592) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
PubChem CID118713592
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClN3OS/c22-17-6-5-7-18(16-17)24-14-12-23(13-15-24)10-3-4-11-25-19-8-1-2-9-20(19)27-21(25)26/h1-2,5-9,16H,3-4,10-15H2
InChIKeyLLOBFQZXDJVJPB-UHFFFAOYSA-N
XLogP4.32
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (CID 118713592) is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The InChIKey is LLOBFQZXDJVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c22-17-6-5-7-18(16-17)24-14-12-23(13-15-24)10-3-4-11-25-19-8-1-2-9-20(19)27-21(25)26/h1-2,5-9,16H,3-4,10-15H2.
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one has a molecular weight of 401.96 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 118713592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).