5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide

C23H27FN4O2S — CID 127049865

IUPAC5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccc1F
InChIInChI=1S/C23H27FN4O2S/c1-25-23(29)19-16-17(8-9-20(19)24)30-15-5-4-10-27-11-13-28(14-12-27)22-18-6-2-3-7-21(18)31-26-22/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,25,29)
InChIKeyUWKPCCXPIUTYOC-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.78
Rot. Bonds8

About 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide

5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide (PubChem CID 127049865) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
PubChem CID127049865
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccc1F
InChIInChI=1S/C23H27FN4O2S/c1-25-23(29)19-16-17(8-9-20(19)24)30-15-5-4-10-27-11-13-28(14-12-27)22-18-6-2-3-7-21(18)31-26-22/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,25,29)
InChIKeyUWKPCCXPIUTYOC-UHFFFAOYSA-N
XLogP3.78
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methoxybenzamide;hydrochloride
CID 45259374
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide;hydrochloride
CID 45259384
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-methoxybenzamide;hydrochloride
CID 45263962
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide
CID 127049864
6-[4-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylpyridine-2-carboxamide
CID 145972513
N-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 162643168
7-[3-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339852
4-(1,2-benzothiazole-3-carbonyl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 16030857
1-[4-(6-Methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
CID 16649042
3-{4-[3-(4-Fluorophenoxy)propyl]piperazin-1-yl}-1,2-benzothiazole
CID 17590892
5-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine
CID 57073369
6-fluoro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-amine
CID 57216268

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide (CID 127049865) is 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccc1F.
What is the InChIKey of 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide?
The InChIKey is UWKPCCXPIUTYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-25-23(29)19-16-17(8-9-20(19)24)30-15-5-4-10-27-11-13-28(14-12-27)22-18-6-2-3-7-21(18)31-26-22/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,25,29).
What are the key properties of 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide?
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide has a molecular weight of 442.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 127049865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).