N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide

C20H22N2O2S — CID 19218735

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)Nc2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C20H22N2O2S/c1-13-6-4-7-16(12-13)24-11-5-8-18(23)21-20-22-19-15(3)14(2)9-10-17(19)25-20/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,21,22,23)
InChIKeyFDQJCTOOTOPEJW-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.02
Rot. Bonds6

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide (PubChem CID 19218735) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
PubChem CID19218735
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)Nc2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C20H22N2O2S/c1-13-6-4-7-16(12-13)24-11-5-8-18(23)21-20-22-19-15(3)14(2)9-10-17(19)25-20/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,21,22,23)
InChIKeyFDQJCTOOTOPEJW-UHFFFAOYSA-N
XLogP5.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 19228149
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3483911
4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 19218842
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8719026
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 19210112
N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
CID 2677009
4-(4-chlorophenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19218843
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 41319706
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597284

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide (CID 19218735) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)Nc2nc3c(C)c(C)ccc3s2)c1.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide?
The InChIKey is FDQJCTOOTOPEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-13-6-4-7-16(12-13)24-11-5-8-18(23)21-20-22-19-15(3)14(2)9-10-17(19)25-20/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,21,22,23).
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide has a molecular weight of 354.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 19218735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).