N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide

C16H22N4O2S — CID 9050056

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
SMILESCC(C)NC(=O)CN(C)CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C16H22N4O2S/c1-12(2)18-15(21)10-20(3)11-16(22)19-13-6-4-5-7-14(13)23-9-8-17/h4-7,12H,9-11H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyLXSAXXRYMXQEBZ-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.70
Rot. Bonds8

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide (PubChem CID 9050056) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
PubChem CID9050056
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
SMILESCC(C)NC(=O)CN(C)CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C16H22N4O2S/c1-12(2)18-15(21)10-20(3)11-16(22)19-13-6-4-5-7-14(13)23-9-8-17/h4-7,12H,9-11H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyLXSAXXRYMXQEBZ-UHFFFAOYSA-N
XLogP1.70
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797362
2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 38214269
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 78787950
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
CID 112769383
2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 112779741
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9306403
2-[benzyl(2-phenylethyl)amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 78822832
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
N-[2-(difluoromethoxy)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8912661
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8583118

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide (CID 9050056) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide is CC(C)NC(=O)CN(C)CC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide?
The InChIKey is LXSAXXRYMXQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12(2)18-15(21)10-20(3)11-16(22)19-13-6-4-5-7-14(13)23-9-8-17/h4-7,12H,9-11H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide has a molecular weight of 334.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide is sourced from PubChem (CID 9050056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).