N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide

C22H22ClN3O3S — CID 108762469

IUPACN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-15(27)24-13-16-4-6-17(7-5-16)20-14-30-22(25-20)26-21(28)3-2-12-29-19-10-8-18(23)9-11-19/h4-11,14H,2-3,12-13H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyAWPUQTUKUPSALP-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.90
Rot. Bonds9

About N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide

N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide (PubChem CID 108762469) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide
PubChem CID108762469
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC NameN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-15(27)24-13-16-4-6-17(7-5-16)20-14-30-22(25-20)26-21(28)3-2-12-29-19-10-8-18(23)9-11-19/h4-11,14H,2-3,12-13H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyAWPUQTUKUPSALP-UHFFFAOYSA-N
XLogP4.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.90
H-Bond Donors ≤ 52
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-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 31893475
4-(4-chlorophenoxy)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19184059
4-(4-chloro-3-methylphenoxy)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19191298
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chlorobenzamide
CID 108762417
N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-4-(4-propylphenoxy)butanamide
CID 19191455
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 42568023
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
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-phenoxybutanamide
CID 19173206
2-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8748052
1-[(4-chlorophenyl)methyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]urea
CID 121080343
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 108762419

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide?
The IUPAC name of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide (CID 108762469) is N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide.
What is the SMILES notation for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide?
The canonical SMILES for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide is CC(=O)NCc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide?
The InChIKey is AWPUQTUKUPSALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-15(27)24-13-16-4-6-17(7-5-16)20-14-30-22(25-20)26-21(28)3-2-12-29-19-10-8-18(23)9-11-19/h4-11,14H,2-3,12-13H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide?
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide has a molecular weight of 443.96 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-(4-chlorophenoxy)butanamide is sourced from PubChem (CID 108762469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).