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

C22H26FN3O3S — CID 134142049

IUPAC2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C22H26FN3O3S/c23-20-9-3-1-7-18(20)17-25-15-13-24(14-16-25)11-5-6-12-26-22(27)19-8-2-4-10-21(19)30(26,28)29/h1-4,7-10H,5-6,11-17H2
InChIKeyYEEFBUYVZCMDBH-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.57
Rot. Bonds7

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

2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 134142049) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID134142049
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C22H26FN3O3S/c23-20-9-3-1-7-18(20)17-25-15-13-24(14-16-25)11-5-6-12-26-22(27)19-8-2-4-10-21(19)30(26,28)29/h1-4,7-10H,5-6,11-17H2
InChIKeyYEEFBUYVZCMDBH-UHFFFAOYSA-N
XLogP2.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.57
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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Related Compounds

2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14392435
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
CID 134143021
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59144993
1-(2-bromoethyl)-4-[(2-fluorophenyl)methyl]piperazine
CID 80674131
N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133194444
1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
CID 19023370

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 134142049) is 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YEEFBUYVZCMDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c23-20-9-3-1-7-18(20)17-25-15-13-24(14-16-25)11-5-6-12-26-22(27)19-8-2-4-10-21(19)30(26,28)29/h1-4,7-10H,5-6,11-17H2.
What are the key properties of 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 431.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 134142049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).