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

C21H21FN2O3S2 — CID 18585641

IUPACN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCCSc3ccc(F)cc3)n2)c(OC)c1
InChIInChI=1S/C21H21FN2O3S2/c1-26-15-7-10-17(19(12-15)27-2)18-13-29-21(23-18)24-20(25)4-3-11-28-16-8-5-14(22)6-9-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKeyULKHJZQGBHWLRG-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.48
Rot. Bonds9

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

N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 18585641) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID18585641
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC NameN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCOc1ccc(-c2csc(NC(=O)CCCSc3ccc(F)cc3)n2)c(OC)c1
InChIInChI=1S/C21H21FN2O3S2/c1-26-15-7-10-17(19(12-15)27-2)18-13-29-21(23-18)24-20(25)4-3-11-28-16-8-5-14(22)6-9-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKeyULKHJZQGBHWLRG-UHFFFAOYSA-N
XLogP5.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7254805
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 18585602
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 18586800
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271839
4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 41086951
2-(2,4-dimethoxyphenyl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55723018
2-[1-(2,4-difluorophenyl)ethylamino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 112800956
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 7254533
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 30659809
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 8702534
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
N-[2-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorobenzamide
CID 18290094

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (CID 18585641) is N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is COc1ccc(-c2csc(NC(=O)CCCSc3ccc(F)cc3)n2)c(OC)c1.
What is the InChIKey of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is ULKHJZQGBHWLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c1-26-15-7-10-17(19(12-15)27-2)18-13-29-21(23-18)24-20(25)4-3-11-28-16-8-5-14(22)6-9-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24,25).
What are the key properties of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 432.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 18585641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).