N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide

C21H27N3O3S2 — CID 56579544

IUPACN-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(c2nccs2)C1
InChIInChI=1S/C21H27N3O3S2/c1-28-12-9-18(23-19(25)15-27-17-7-3-2-4-8-17)21(26)24-11-5-6-16(14-24)20-22-10-13-29-20/h2-4,7-8,10,13,16,18H,5-6,9,11-12,14-15H2,1H3,(H,23,25)
InChIKeyHARZUTOUUWRISI-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.17
Rot. Bonds9

About N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide

N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide (PubChem CID 56579544) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide
PubChem CID56579544
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(c2nccs2)C1
InChIInChI=1S/C21H27N3O3S2/c1-28-12-9-18(23-19(25)15-27-17-7-3-2-4-8-17)21(26)24-11-5-6-16(14-24)20-22-10-13-29-20/h2-4,7-8,10,13,16,18H,5-6,9,11-12,14-15H2,1H3,(H,23,25)
InChIKeyHARZUTOUUWRISI-UHFFFAOYSA-N
XLogP3.17
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride
CID 119595934
1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355151
N-[(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25342791
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842
(2R)-2-methyl-3-phenylmethoxy-1-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95762121
N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25343255
4-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 46700486
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenoxyacetamide
CID 110351364
(2R)-2-amino-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119873434
N-(4-aminocyclohexyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119478059
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-phenoxyacetamide;hydrochloride
CID 119491118

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide (CID 56579544) is N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide is CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCCC(c2nccs2)C1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide?
The InChIKey is HARZUTOUUWRISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-28-12-9-18(23-19(25)15-27-17-7-3-2-4-8-17)21(26)24-11-5-6-16(14-24)20-22-10-13-29-20/h2-4,7-8,10,13,16,18H,5-6,9,11-12,14-15H2,1H3,(H,23,25).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide?
N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide has a molecular weight of 433.60 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 56579544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).