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

C23H28N4O2S — CID 127049864

IUPAC3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(OCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C23H28N4O2S/c1-24-23(28)18-7-6-8-19(17-18)29-16-5-4-11-26-12-14-27(15-13-26)22-20-9-2-3-10-21(20)30-25-22/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,24,28)
InChIKeyDGEARUMAQJGDTJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.64
Rot. Bonds8

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

3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide (PubChem CID 127049864) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide
PubChem CID127049864
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(OCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C23H28N4O2S/c1-24-23(28)18-7-6-8-19(17-18)29-16-5-4-11-26-12-14-27(15-13-26)22-20-9-2-3-10-21(20)30-25-22/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,24,28)
InChIKeyDGEARUMAQJGDTJ-UHFFFAOYSA-N
XLogP3.64
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
CID 127049865
6-[6-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]hexoxy]-3,4-dihydro-1H-quinolin-2-one
CID 156017609
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
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
(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 58097920

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide?
The IUPAC name of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide (CID 127049864) is 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide?
The canonical SMILES for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide is CNC(=O)c1cccc(OCCCCN2CCN(c3nsc4ccccc34)CC2)c1.
What is the InChIKey of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide?
The InChIKey is DGEARUMAQJGDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-24-23(28)18-7-6-8-19(17-18)29-16-5-4-11-26-12-14-27(15-13-26)22-20-9-2-3-10-21(20)30-25-22/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,24,28).
What are the key properties of 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide?
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide has a molecular weight of 424.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-N-methylbenzamide is sourced from PubChem (CID 127049864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).