N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide

C16H18FN3O3S2 — CID 51266164

IUPACN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)N(C)C2CCS(=O)(=O)C2)n1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S2/c1-19(13-7-8-25(22,23)10-13)15(21)14-9-18-16(24-2)20(14)12-5-3-11(17)4-6-12/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyZVXQQSMPGDDKJA-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.99
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 51266164) has the molecular formula C16H18FN3O3S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
PubChem CID51266164
Molecular FormulaC16H18FN3O3S2
Molecular Weight383.47 g/mol
Exact Mass383.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)N(C)C2CCS(=O)(=O)C2)n1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S2/c1-19(13-7-8-25(22,23)10-13)15(21)14-9-18-16(24-2)20(14)12-5-3-11(17)4-6-12/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyZVXQQSMPGDDKJA-UHFFFAOYSA-N
XLogP1.99
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-3-phenyl-N-(3-sulfamoylphenyl)imidazole-4-carboxamide
CID 16330980
2-[2-[Cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 16275229
N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 155534183
3-(4-fluorophenyl)-N-(2-sulfanylethyl)imidazole-4-carboxamide
CID 177679830
(1-methylimidazol-4-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
CID 91924201
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 16232719
[3-(4-Fluorophenyl)imidazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 16375391
[4-(Benzenesulfonyl)piperazin-1-yl]-[3-(4-fluorophenyl)imidazol-4-yl]methanone
CID 17504822
[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)imidazol-4-yl]methanone
CID 17515024
[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 17538066
[3-(4-Fluorophenyl)imidazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30619698
Azetidin-1-yl-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
CID 39951347

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide (CID 51266164) is N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)N(C)C2CCS(=O)(=O)C2)n1-c1ccc(F)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is ZVXQQSMPGDDKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S2/c1-19(13-7-8-25(22,23)10-13)15(21)14-9-18-16(24-2)20(14)12-5-3-11(17)4-6-12/h3-6,9,13H,7-8,10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 51266164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).