4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide

C22H23FN2O2S2 — CID 16850091

IUPAC4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc(CSCc3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C22H23FN2O2S2/c1-2-3-12-27-20-10-6-17(7-11-20)21(26)25-22-24-19(15-29-22)14-28-13-16-4-8-18(23)9-5-16/h4-11,15H,2-3,12-14H2,1H3,(H,24,25,26)
InChIKeyAKEXRJRGDYRFEO-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.15
Rot. Bonds10

About 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide

4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16850091) has the molecular formula C22H23FN2O2S2 and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16850091
Molecular FormulaC22H23FN2O2S2
Molecular Weight430.57 g/mol
Exact Mass430.12
IUPAC Name4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc(CSCc3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C22H23FN2O2S2/c1-2-3-12-27-20-10-6-17(7-11-20)21(26)25-22-24-19(15-29-22)14-28-13-16-4-8-18(23)9-5-16/h4-11,15H,2-3,12-14H2,1H3,(H,24,25,26)
InChIKeyAKEXRJRGDYRFEO-UHFFFAOYSA-N
XLogP6.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.15
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

4-ethoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850089
N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 16850087
2-(4-fluorophenoxy)-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16850140
4-butoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30183318
2-bromo-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850106
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 16850201
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
N-[4-[2-(4-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 41228555
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-butoxybenzamide
CID 5048299
4-fluoro-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41228449
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide (CID 16850091) is 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide is CCCCOc1ccc(C(=O)Nc2nc(CSCc3ccc(F)cc3)cs2)cc1.
What is the InChIKey of 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is AKEXRJRGDYRFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S2/c1-2-3-12-27-20-10-6-17(7-11-20)21(26)25-22-24-19(15-29-22)14-28-13-16-4-8-18(23)9-5-16/h4-11,15H,2-3,12-14H2,1H3,(H,24,25,26).
What are the key properties of 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 430.57 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16850091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).