N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide

C19H19ClN2O2S — CID 43003033

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)NCc2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C19H19ClN2O2S/c1-13-11-14(8-9-15(13)20)24-10-4-7-18(23)21-12-19-22-16-5-2-3-6-17(16)25-19/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,21,23)
InChIKeyVIWWJDIYGXQOAS-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.73
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide

N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide (PubChem CID 43003033) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide
PubChem CID43003033
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)NCc2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C19H19ClN2O2S/c1-13-11-14(8-9-15(13)20)24-10-4-7-18(23)21-12-19-22-16-5-2-3-6-17(16)25-19/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,21,23)
InChIKeyVIWWJDIYGXQOAS-UHFFFAOYSA-N
XLogP4.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide 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

4-(4-chloro-3-methylphenoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 86825763
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 5140843
4-(4-chloro-3-methylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2671659
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
4-(4-chloro-3-methylphenoxy)-N-(furan-2-ylmethyl)butanamide
CID 2477739
4-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 2666592
N-(1,3-benzothiazol-2-ylmethyl)-2-(3-fluorophenoxy)acetamide
CID 18110682
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 38285048
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
CID 27569374
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,6-dichlorophenyl)acetamide
CID 2557871

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide (CID 43003033) is N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide is Cc1cc(OCCCC(=O)NCc2nc3ccccc3s2)ccc1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide?
The InChIKey is VIWWJDIYGXQOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-13-11-14(8-9-15(13)20)24-10-4-7-18(23)21-12-19-22-16-5-2-3-6-17(16)25-19/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide has a molecular weight of 374.89 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-(4-chloro-3-methylphenoxy)butanamide is sourced from PubChem (CID 43003033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).