tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate

C22H32N4O3S — CID 56526365

IUPACtert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCCN(CC(=O)Nc2ccccc2SCC#N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)25(4)14-17-8-7-12-26(15-17)16-20(27)24-18-9-5-6-10-19(18)30-13-11-23/h5-6,9-10,17H,7-8,12-16H2,1-4H3,(H,24,27)
InChIKeyCZUSGWFAUOVSST-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.82
Rot. Bonds7

About tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 56526365) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID56526365
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Nametert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCCN(CC(=O)Nc2ccccc2SCC#N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)25(4)14-17-8-7-12-26(15-17)16-20(27)24-18-9-5-6-10-19(18)30-13-11-23/h5-6,9-10,17H,7-8,12-16H2,1-4H3,(H,24,27)
InChIKeyCZUSGWFAUOVSST-UHFFFAOYSA-N
XLogP3.82
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526436
ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532262
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide
CID 97014315
tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826384
tert-butyl N-methyl-N-[[1-[(2-propan-2-yloxyphenyl)carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56520071
tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56519300
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157908
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 8691580
tert-butyl N-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825995
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446245
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 56526365) is tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate is CN(CC1CCCN(CC(=O)Nc2ccccc2SCC#N)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is CZUSGWFAUOVSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)25(4)14-17-8-7-12-26(15-17)16-20(27)24-18-9-5-6-10-19(18)30-13-11-23/h5-6,9-10,17H,7-8,12-16H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 432.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 56526365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).