6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide

C23H24FN5O3S — CID 136967091

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide
SMILESCc1cc(NC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H24FN5O3S/c1-16-15-21(29(27-16)18-12-10-17(24)11-13-18)26-22(30)9-3-2-6-14-25-23-19-7-4-5-8-20(19)33(31,32)28-23/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,28)(H,26,30)
InChIKeyCKFIMESXVLNYRB-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.56
Rot. Bonds8

About 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide (PubChem CID 136967091) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide
PubChem CID136967091
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide
SMILESCc1cc(NC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H24FN5O3S/c1-16-15-21(29(27-16)18-12-10-17(24)11-13-18)26-22(30)9-3-2-6-14-25-23-19-7-4-5-8-20(19)33(31,32)28-23/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,28)(H,26,30)
InChIKeyCKFIMESXVLNYRB-UHFFFAOYSA-N
XLogP3.56
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)hexanamide
CID 135857702
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
7-amino-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]heptanamide;hydrochloride
CID 119680110
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135995508
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(ethylamino)ethyl]hexanamide
CID 137032650
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
CID 135900292
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide
CID 135973893

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide (CID 136967091) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide is Cc1cc(NC(=O)CCCCC/N=C2\NS(=O)(=O)c3ccccc32)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide?
The InChIKey is CKFIMESXVLNYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-16-15-21(29(27-16)18-12-10-17(24)11-13-18)26-22(30)9-3-2-6-14-25-23-19-7-4-5-8-20(19)33(31,32)28-23/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,28)(H,26,30).
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide has a molecular weight of 469.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]hexanamide is sourced from PubChem (CID 136967091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).