N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide

C19H16Cl2FN3OS — CID 16546636

IUPACN-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16Cl2FN3OS/c1-24(11-12-3-8-15(20)16(21)9-12)18(26)17-10-23-19(27-2)25(17)14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3
InChIKeyRYSVAYPTDRLBHD-UHFFFAOYSA-N
MW424.33 g/mol
LogP5.31
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide

N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 16546636) has the molecular formula C19H16Cl2FN3OS and a molecular weight of 424.33 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
PubChem CID16546636
Molecular FormulaC19H16Cl2FN3OS
Molecular Weight424.33 g/mol
Exact Mass423.04
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16Cl2FN3OS/c1-24(11-12-3-8-15(20)16(21)9-12)18(26)17-10-23-19(27-2)25(17)14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3
InChIKeyRYSVAYPTDRLBHD-UHFFFAOYSA-N
XLogP5.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-N-methyl-2-methylsulfanyl-N-(pyridin-2-ylmethyl)imidazole-4-carboxamide
CID 55957769
3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide
CID 38007921
N-ethyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78796401
N-(5-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16548329
N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
CID 99713372
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085557
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
2-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide
CID 71118566
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-N,5-dimethylbenzamide
CID 62510958
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-N,3-dimethylbenzamide
CID 81480668

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide (CID 16546636) is N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is RYSVAYPTDRLBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN3OS/c1-24(11-12-3-8-15(20)16(21)9-12)18(26)17-10-23-19(27-2)25(17)14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 424.33 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 16546636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).