N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide

C21H21ClN2O3S — CID 16562191

IUPACN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCCOc3ccc(C)cc3)n2)cc1Cl
InChIInChI=1S/C21H21ClN2O3S/c1-14-5-8-16(9-6-14)27-11-3-4-20(25)24-21-23-18(13-28-21)15-7-10-19(26-2)17(22)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKeyCUCRGDVSGCIKCZ-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.58
Rot. Bonds8

About N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide (PubChem CID 16562191) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
PubChem CID16562191
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCCOc3ccc(C)cc3)n2)cc1Cl
InChIInChI=1S/C21H21ClN2O3S/c1-14-5-8-16(9-6-14)27-11-3-4-20(25)24-21-23-18(13-28-21)15-7-10-19(26-2)17(22)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKeyCUCRGDVSGCIKCZ-UHFFFAOYSA-N
XLogP5.58
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 7915421
4-(2,4-dichlorophenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19183987
4-(2,5-dimethylphenoxy)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 19184106
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-4-phenoxybutanamide
CID 37010082
4-(4-chlorophenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19197145
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 28861417
4-(4-chloro-3-methylphenoxy)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19191298
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19206013
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16562173
4-(4-chlorophenoxy)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19184059
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 18585602
4-(4-chlorophenoxy)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 19197142

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide (CID 16562191) is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide is COc1ccc(-c2csc(NC(=O)CCCOc3ccc(C)cc3)n2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide?
The InChIKey is CUCRGDVSGCIKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-14-5-8-16(9-6-14)27-11-3-4-20(25)24-21-23-18(13-28-21)15-7-10-19(26-2)17(22)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24,25).
What are the key properties of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide?
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide has a molecular weight of 416.93 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 16562191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).