N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide

C16H21N3O2S — CID 129486600

IUPACN-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
SMILESCNc1ccc(C#N)cc1NC(=O)CSC[C@@H]1CCCCO1
InChIInChI=1S/C16H21N3O2S/c1-18-14-6-5-12(9-17)8-15(14)19-16(20)11-22-10-13-4-2-3-7-21-13/h5-6,8,13,18H,2-4,7,10-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyYUBWHOMTYQNNMC-ZDUSSCGKSA-N
MW319.43 g/mol
LogP2.84
Rot. Bonds6

About N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide

N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide (PubChem CID 129486600) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
PubChem CID129486600
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
SMILESCNc1ccc(C#N)cc1NC(=O)CSC[C@@H]1CCCCO1
InChIInChI=1S/C16H21N3O2S/c1-18-14-6-5-12(9-17)8-15(14)19-16(20)11-22-10-13-4-2-3-7-21-13/h5-6,8,13,18H,2-4,7,10-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyYUBWHOMTYQNNMC-ZDUSSCGKSA-N
XLogP2.84
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-5-ethylthiophen-2-yl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
CID 124605923
N-(4-cyano-2-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 104848977
N-(2-bromo-4-cyanophenyl)-2-(oxolan-2-yl)acetamide
CID 113234651
N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126833040
N-(2-methyl-5-oxo-1,2-oxazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126841566
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 106494309
N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 136557584
N-(1-ethyl-6-oxopyrimidin-5-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126832616
N-(4-cyanophenyl)-3-(oxan-2-yl)propanamide
CID 63939812
N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride
CID 119420081
2-[[(2S)-oxan-2-yl]methylsulfanyl]-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)acetamide
CID 124606152
N-(3-cyanophenyl)-2-(cyclopentylmethylsulfanyl)acetamide
CID 63119187

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide (CID 129486600) is N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide is CNc1ccc(C#N)cc1NC(=O)CSC[C@@H]1CCCCO1.
What is the InChIKey of N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide?
The InChIKey is YUBWHOMTYQNNMC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-18-14-6-5-12(9-17)8-15(14)19-16(20)11-22-10-13-4-2-3-7-21-13/h5-6,8,13,18H,2-4,7,10-11H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide?
N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 129486600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).