6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one

C22H26FN3OS — CID 19743987

IUPAC6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCN3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C22H26FN3OS/c1-24-20-10-5-17(16-21(20)28-22(24)27)4-2-3-11-25-12-14-26(15-13-25)19-8-6-18(23)7-9-19/h5-10,16H,2-4,11-15H2,1H3
InChIKeyPWNICZPTSSWVEB-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.88
Rot. Bonds6

About 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one

6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 19743987) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID19743987
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCN3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C22H26FN3OS/c1-24-20-10-5-17(16-21(20)28-22(24)27)4-2-3-11-25-12-14-26(15-13-25)19-8-6-18(23)7-9-19/h5-10,16H,2-4,11-15H2,1H3
InChIKeyPWNICZPTSSWVEB-UHFFFAOYSA-N
XLogP3.88
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.88
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 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one (CID 19743987) is 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCCCN3CCN(c4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is PWNICZPTSSWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS/c1-24-20-10-5-17(16-21(20)28-22(24)27)4-2-3-11-25-12-14-26(15-13-25)19-8-6-18(23)7-9-19/h5-10,16H,2-4,11-15H2,1H3.
What are the key properties of 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one?
6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 399.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 19743987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).