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

C20H16ClFN4O3S2 — CID 129236049

IUPAC2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccc(F)c(Cl)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C20H16ClFN4O3S2/c1-12-18(19(27)25-31(2,28)29)24-20(30-12)26(15-6-3-13(10-23)4-7-15)11-14-5-8-17(22)16(21)9-14/h3-9H,11H2,1-2H3,(H,25,27)
InChIKeyPQFNTABLPMWNOD-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.14
Rot. Bonds6

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

2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129236049) has the molecular formula C20H16ClFN4O3S2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129236049
Molecular FormulaC20H16ClFN4O3S2
Molecular Weight478.96 g/mol
Exact Mass478.03
IUPAC Name2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccc(F)c(Cl)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C20H16ClFN4O3S2/c1-12-18(19(27)25-31(2,28)29)24-20(30-12)26(15-6-3-13(10-23)4-7-15)11-14-5-8-17(22)16(21)9-14/h3-9H,11H2,1-2H3,(H,25,27)
InChIKeyPQFNTABLPMWNOD-UHFFFAOYSA-N
XLogP4.14
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 135354042
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235503
2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235781
5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235672
2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235840
2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326616
2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235481
2-[4-cyano-N-(2-thiophen-2-ylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236062
2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235523
5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235667
2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235782

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129236049) is 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccc(F)c(Cl)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is PQFNTABLPMWNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3S2/c1-12-18(19(27)25-31(2,28)29)24-20(30-12)26(15-6-3-13(10-23)4-7-15)11-14-5-8-17(22)16(21)9-14/h3-9H,11H2,1-2H3,(H,25,27).
What are the key properties of 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129236049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).