2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide

C13H14FN3OS — CID 168520386

IUPAC2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide
SMILESN#CCC(=O)Nc1ccc(N2CCSCC2)c(F)c1
InChIInChI=1S/C13H14FN3OS/c14-11-9-10(16-13(18)3-4-15)1-2-12(11)17-5-7-19-8-6-17/h1-2,9H,3,5-8H2,(H,16,18)
InChIKeyQAQRSQMQOLCPRM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.23
Rot. Bonds3

About 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide

2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide (PubChem CID 168520386) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide
PubChem CID168520386
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide
SMILESN#CCC(=O)Nc1ccc(N2CCSCC2)c(F)c1
InChIInChI=1S/C13H14FN3OS/c14-11-9-10(16-13(18)3-4-15)1-2-12(11)17-5-7-19-8-6-17/h1-2,9H,3,5-8H2,(H,16,18)
InChIKeyQAQRSQMQOLCPRM-UHFFFAOYSA-N
XLogP2.23
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168521227
2-cyano-N-(3-fluoro-4-methylphenyl)acetamide
CID 24693898
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
2-cyano-N-(1-methyl-2,3-dihydroindol-5-yl)acetamide
CID 168523549
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286665
N-(3-bromo-4-fluorophenyl)-2-cyanoacetamide
CID 104778645
2-cyano-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 168524286
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide (CID 168520386) is 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide is N#CCC(=O)Nc1ccc(N2CCSCC2)c(F)c1.
What is the InChIKey of 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide?
The InChIKey is QAQRSQMQOLCPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c14-11-9-10(16-13(18)3-4-15)1-2-12(11)17-5-7-19-8-6-17/h1-2,9H,3,5-8H2,(H,16,18).
What are the key properties of 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide?
2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide has a molecular weight of 279.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 168520386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).