4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

C21H22N2O2S2 — CID 41044361

IUPAC4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc(SCC)cc3)n2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-3-13-25-17-9-5-15(6-10-17)19-14-27-21(22-19)23-20(24)16-7-11-18(12-8-16)26-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,23,24)
InChIKeyKLYLOYHILOZOAV-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.96
Rot. Bonds8

About 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 41044361) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID41044361
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc(SCC)cc3)n2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-3-13-25-17-9-5-15(6-10-17)19-14-27-21(22-19)23-20(24)16-7-11-18(12-8-16)26-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,23,24)
InChIKeyKLYLOYHILOZOAV-UHFFFAOYSA-N
XLogP5.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzoyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5235425
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
4-(dibutylsulfamoyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4098935
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
4-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19173152
2,5-dimethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4591779
4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2141431
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-butoxybenzamide
CID 5048299
1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide
CID 16550447
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41038006
5-chloro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 39768846

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 41044361) is 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCOc1ccc(-c2csc(NC(=O)c3ccc(SCC)cc3)n2)cc1.
What is the InChIKey of 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is KLYLOYHILOZOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-3-13-25-17-9-5-15(6-10-17)19-14-27-21(22-19)23-20(24)16-7-11-18(12-8-16)26-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,22,23,24).
What are the key properties of 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 398.55 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 41044361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).