2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

C21H19FN4OS2 — CID 155027834

IUPAC2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSNC(=O)c1nc(N(CCc2ccccc2F)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C21H19FN4OS2/c1-14-19(20(27)25-28-2)24-21(29-14)26(17-9-7-15(13-23)8-10-17)12-11-16-5-3-4-6-18(16)22/h3-10H,11-12H2,1-2H3,(H,25,27)
InChIKeyXTVSKRVPBYUPSC-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.85
Rot. Bonds7

About 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 155027834) has the molecular formula C21H19FN4OS2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
PubChem CID155027834
Molecular FormulaC21H19FN4OS2
Molecular Weight426.54 g/mol
Exact Mass426.10
IUPAC Name2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSNC(=O)c1nc(N(CCc2ccccc2F)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C21H19FN4OS2/c1-14-19(20(27)25-28-2)24-21(29-14)26(17-9-7-15(13-23)8-10-17)12-11-16-5-3-4-6-18(16)22/h3-10H,11-12H2,1-2H3,(H,25,27)
InChIKeyXTVSKRVPBYUPSC-UHFFFAOYSA-N
XLogP4.85
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326690
2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326794
2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236136
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326691
2-[4-cyano-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326567
2-[4-cyano-N-(2-thiophen-2-ylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236062
2-[N-benzyl-4-(difluoromethoxy)anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027694
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 155027761
[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate
CID 174914852

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 155027834) is 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is CSNC(=O)c1nc(N(CCc2ccccc2F)c2ccc(C#N)cc2)sc1C.
What is the InChIKey of 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is XTVSKRVPBYUPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS2/c1-14-19(20(27)25-28-2)24-21(29-14)26(17-9-7-15(13-23)8-10-17)12-11-16-5-3-4-6-18(16)22/h3-10H,11-12H2,1-2H3,(H,25,27).
What are the key properties of 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155027834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).