2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide

C20H16ClFN4O2S2 — CID 145326616

IUPAC2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccc(Cl)c(F)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)=O
InChIInChI=1S/C20H16ClFN4O2S2/c1-12-18(19(27)25-30(2)28)24-20(29-12)26(15-6-3-13(10-23)4-7-15)11-14-5-8-16(21)17(22)9-14/h3-9H,11H2,1-2H3,(H,25,27)
InChIKeyUJGLFQQUQQOWLR-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.48
Rot. Bonds6

About 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide

2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide (PubChem CID 145326616) has the molecular formula C20H16ClFN4O2S2 and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
PubChem CID145326616
Molecular FormulaC20H16ClFN4O2S2
Molecular Weight462.96 g/mol
Exact Mass462.04
IUPAC Name2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccc(Cl)c(F)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)=O
InChIInChI=1S/C20H16ClFN4O2S2/c1-12-18(19(27)25-30(2)28)24-20(29-12)26(15-6-3-13(10-23)4-7-15)11-14-5-8-16(21)17(22)9-14/h3-9H,11H2,1-2H3,(H,25,27)
InChIKeyUJGLFQQUQQOWLR-UHFFFAOYSA-N
XLogP4.48
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049
2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326811
[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate
CID 174914852
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235503
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-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 155027761
2-(4-cyano-N-(3-methoxy-2-phenylpropyl)anilino)-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 155027844
[[2-[4-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinic acid
CID 174914938
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-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide (CID 145326616) is 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccc(Cl)c(F)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)=O.
What is the InChIKey of 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The InChIKey is UJGLFQQUQQOWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S2/c1-12-18(19(27)25-30(2)28)24-20(29-12)26(15-6-3-13(10-23)4-7-15)11-14-5-8-16(21)17(22)9-14/h3-9H,11H2,1-2H3,(H,25,27).
What are the key properties of 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145326616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).