N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide

C22H24N2O4S2 — CID 18585602

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-26-16-7-9-17(10-8-16)29-12-4-5-21(25)24-22-23-18(14-30-22)15-6-11-19(27-2)20(13-15)28-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24,25)
InChIKeyKFIWHDFJUVIXFP-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.35
Rot. Bonds10

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 18585602) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID18585602
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-26-16-7-9-17(10-8-16)29-12-4-5-21(25)24-22-23-18(14-30-22)15-6-11-19(27-2)20(13-15)28-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24,25)
InChIKeyKFIWHDFJUVIXFP-UHFFFAOYSA-N
XLogP5.35
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 92944336
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324868
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7545224
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 18585641
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086080
4-(2,4-dichlorophenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19183987
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 18586091
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16583521
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505903
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 16562191
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 2550621

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide (CID 18585602) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide is COc1ccc(SCCCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is KFIWHDFJUVIXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-26-16-7-9-17(10-8-16)29-12-4-5-21(25)24-22-23-18(14-30-22)15-6-11-19(27-2)20(13-15)28-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24,25).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide has a molecular weight of 444.58 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 18585602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).