2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

C14H11F2N3OS2 — CID 51092641

IUPAC2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESN#CCSCC(=O)Nc1ncc(Cc2ccc(F)cc2F)s1
InChIInChI=1S/C14H11F2N3OS2/c15-10-2-1-9(12(16)6-10)5-11-7-18-14(22-11)19-13(20)8-21-4-3-17/h1-2,6-7H,4-5,8H2,(H,18,19,20)
InChIKeyVWMONFLRHLXYNX-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.21
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 51092641) has the molecular formula C14H11F2N3OS2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID51092641
Molecular FormulaC14H11F2N3OS2
Molecular Weight339.39 g/mol
Exact Mass339.03
IUPAC Name2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESN#CCSCC(=O)Nc1ncc(Cc2ccc(F)cc2F)s1
InChIInChI=1S/C14H11F2N3OS2/c15-10-2-1-9(12(16)6-10)5-11-7-18-14(22-11)19-13(20)8-21-4-3-17/h1-2,6-7H,4-5,8H2,(H,18,19,20)
InChIKeyVWMONFLRHLXYNX-UHFFFAOYSA-N
XLogP3.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 60578895
N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-pyrrolidin-2-ylacetamide
CID 119751025
(2S)-2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119305393
N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 51125724
2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxypropanamide
CID 120987384
2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylpentanamide;hydrochloride
CID 119752322
2-amino-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956995
(E)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 60578713
2-(3-fluorophenyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 39221992
2-(4-fluoroanilino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2239908
(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 60578744
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoacetamide
CID 2068778

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 51092641) is 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is N#CCSCC(=O)Nc1ncc(Cc2ccc(F)cc2F)s1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VWMONFLRHLXYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS2/c15-10-2-1-9(12(16)6-10)5-11-7-18-14(22-11)19-13(20)8-21-4-3-17/h1-2,6-7H,4-5,8H2,(H,18,19,20).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 339.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 51092641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).