2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C26H31N3O2S — CID 41105532

IUPAC2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc([C@@H]2CCCCCN2Cc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C26H31N3O2S/c1-19-7-11-21(12-8-19)27-25(30)16-26-28-22(18-32-26)17-29-15-5-3-4-6-24(29)20-9-13-23(31-2)14-10-20/h7-14,18,24H,3-6,15-17H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyPIVTVJYJGDLDEM-DEOSSOPVSA-N
MW449.62 g/mol
LogP5.76
Rot. Bonds7

About 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 41105532) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID41105532
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc([C@@H]2CCCCCN2Cc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C26H31N3O2S/c1-19-7-11-21(12-8-19)27-25(30)16-26-28-22(18-32-26)17-29-15-5-3-4-6-24(29)20-9-13-23(31-2)14-10-20/h7-14,18,24H,3-6,15-17H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyPIVTVJYJGDLDEM-DEOSSOPVSA-N
XLogP5.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 11940369
2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496477
2-[4-[[[1-(4-methoxyphenyl)-2-methylpropyl]amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112796951
2-[4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 111495984
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-cyclohexylacetate
CID 42976557
N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 40986377
2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9006638
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 7727764
N-(4-methylphenyl)-2-[4-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78836411
2-[4-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78826317
N-cyclopropyl-2-[4-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 78831738
N-(4-methoxyphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 40810435

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 41105532) is 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is COc1ccc([C@@H]2CCCCCN2Cc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is PIVTVJYJGDLDEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-19-7-11-21(12-8-19)27-25(30)16-26-28-22(18-32-26)17-29-15-5-3-4-6-24(29)20-9-13-23(31-2)14-10-20/h7-14,18,24H,3-6,15-17H2,1-2H3,(H,27,30)/t24-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 449.62 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 41105532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).