N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide

C22H22N2O2S2 — CID 46581137

IUPACN-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)SCc2csc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H22N2O2S2/c1-14-4-6-18(7-5-14)22-24-20(13-28-22)12-27-16(3)21(26)23-19-10-8-17(9-11-19)15(2)25/h4-11,13,16H,12H2,1-3H3,(H,23,26)
InChIKeyCQQQDZVURCKDIS-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.58
Rot. Bonds7

About N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide

N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide (PubChem CID 46581137) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
PubChem CID46581137
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC NameN-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)SCc2csc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H22N2O2S2/c1-14-4-6-18(7-5-14)22-24-20(13-28-22)12-27-16(3)21(26)23-19-10-8-17(9-11-19)15(2)25/h4-11,13,16H,12H2,1-3H3,(H,23,26)
InChIKeyCQQQDZVURCKDIS-UHFFFAOYSA-N
XLogP5.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-2-[(4-methylphenyl)methylsulfanyl]propanamide
CID 42950256
N-(4-acetylphenyl)-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 87033749
2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(4-methoxyphenyl)propanamide
CID 42951212
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 55570494
N-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]phenyl]acetamide
CID 4789560
(2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 51659089
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815667
2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 42951214
(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 8580106
N-(3-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 38627971
N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
CID 46581005
N-(4-acetylphenyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]propanamide
CID 42950261

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide (CID 46581137) is N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide is CC(=O)c1ccc(NC(=O)C(C)SCc2csc(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The InChIKey is CQQQDZVURCKDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-14-4-6-18(7-5-14)22-24-20(13-28-22)12-27-16(3)21(26)23-19-10-8-17(9-11-19)15(2)25/h4-11,13,16H,12H2,1-3H3,(H,23,26).
What are the key properties of N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide has a molecular weight of 410.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide is sourced from PubChem (CID 46581137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).