3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide

C21H22FN3O2S2 — CID 55389152

IUPAC3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)N(Cc2cccs2)CC2CCCO2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S2/c1-28-21-23-12-19(25(21)16-8-6-15(22)7-9-16)20(26)24(13-17-4-2-10-27-17)14-18-5-3-11-29-18/h3,5-9,11-12,17H,2,4,10,13-14H2,1H3
InChIKeyYXRRAEXIINOVFP-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.62
Rot. Bonds7

About 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide

3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide (PubChem CID 55389152) has the molecular formula C21H22FN3O2S2 and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide
PubChem CID55389152
Molecular FormulaC21H22FN3O2S2
Molecular Weight431.56 g/mol
Exact Mass431.11
IUPAC Name3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)N(Cc2cccs2)CC2CCCO2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S2/c1-28-21-23-12-19(25(21)16-8-6-15(22)7-9-16)20(26)24(13-17-4-2-10-27-17)14-18-5-3-11-29-18/h3,5-9,11-12,17H,2,4,10,13-14H2,1H3
InChIKeyYXRRAEXIINOVFP-UHFFFAOYSA-N
XLogP4.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide with MolForge

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Related Compounds

3-(4-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 87044999
5-fluoro-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 55391194
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 78810035
3,4-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60601065
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 5011647
2-chloro-4,5-difluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55521414
N-(oxolan-2-ylmethyl)-4-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 55438197
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 5049359
4-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55520684
N-(oxolan-2-ylmethyl)-4-(2-oxopiperidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 134041333

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide (CID 55389152) is 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide is CSc1ncc(C(=O)N(Cc2cccs2)CC2CCCO2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide?
The InChIKey is YXRRAEXIINOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S2/c1-28-21-23-12-19(25(21)16-8-6-15(22)7-9-16)20(26)24(13-17-4-2-10-27-17)14-18-5-3-11-29-18/h3,5-9,11-12,17H,2,4,10,13-14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide?
3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)imidazole-4-carboxamide is sourced from PubChem (CID 55389152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).