N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide

C23H25ClN2O2S — CID 108760585

IUPACN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)NCc2csc(Cc3ccccc3)n2)cc(C)c1Cl
InChIInChI=1S/C23H25ClN2O2S/c1-16-11-20(12-17(2)23(16)24)28-10-6-9-21(27)25-14-19-15-29-22(26-19)13-18-7-4-3-5-8-18/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,25,27)
InChIKeySTKFETCVTHWPTB-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.48
Rot. Bonds9

About N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide (PubChem CID 108760585) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide
PubChem CID108760585
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)NCc2csc(Cc3ccccc3)n2)cc(C)c1Cl
InChIInChI=1S/C23H25ClN2O2S/c1-16-11-20(12-17(2)23(16)24)28-10-6-9-21(27)25-14-19-15-29-22(26-19)13-18-7-4-3-5-8-18/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,25,27)
InChIKeySTKFETCVTHWPTB-UHFFFAOYSA-N
XLogP5.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-phenoxyacetamide
CID 108737586
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-hexoxybenzamide
CID 108760512
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-methylbenzamide
CID 108737632
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 108737608
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3,5-difluorophenyl)acetamide
CID 86284851
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108737687
4-(2-methylphenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 108760280
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(4-nitrophenoxy)acetamide
CID 108737701
prop-2-enyl N-[(2-benzyl-1,3-thiazol-4-yl)methyl]carbamate
CID 108737641
N-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]ethyl]-4-phenoxybutanamide
CID 110398327
N-[(3-methylthiophen-2-yl)methyl]-4-phenoxybutanamide
CID 134056517

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide?
The IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide (CID 108760585) is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide?
The canonical SMILES for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide is Cc1cc(OCCCC(=O)NCc2csc(Cc3ccccc3)n2)cc(C)c1Cl.
What is the InChIKey of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide?
The InChIKey is STKFETCVTHWPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c1-16-11-20(12-17(2)23(16)24)28-10-6-9-21(27)25-14-19-15-29-22(26-19)13-18-7-4-3-5-8-18/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,25,27).
What are the key properties of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide?
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide has a molecular weight of 428.99 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(4-chloro-3,5-dimethylphenoxy)butanamide is sourced from PubChem (CID 108760585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).