1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea

C20H18FN5O2S — CID 42891952

IUPAC1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
SMILESCn1ccnc1C(NC(=O)NCc1coc(-c2cccs2)n1)c1cccc(F)c1
InChIInChI=1S/C20H18FN5O2S/c1-26-8-7-22-18(26)17(13-4-2-5-14(21)10-13)25-20(27)23-11-15-12-28-19(24-15)16-6-3-9-29-16/h2-10,12,17H,11H2,1H3,(H2,23,25,27)
InChIKeyYSZUMOSAPLOJEV-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.86
Rot. Bonds6

About 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea

1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea (PubChem CID 42891952) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
PubChem CID42891952
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
SMILESCn1ccnc1C(NC(=O)NCc1coc(-c2cccs2)n1)c1cccc(F)c1
InChIInChI=1S/C20H18FN5O2S/c1-26-8-7-22-18(26)17(13-4-2-5-14(21)10-13)25-20(27)23-11-15-12-28-19(24-15)16-6-3-9-29-16/h2-10,12,17H,11H2,1H3,(H2,23,25,27)
InChIKeyYSZUMOSAPLOJEV-UHFFFAOYSA-N
XLogP3.86
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1H-imidazole-2-carboxylate
CID 56750792
N-{2-[4-(furan-2-yl)-1-methyl-1H-imidazol-2-yl]ethyl}-4-methylthiophene-2-carboxamide
CID 71797244
N-[[1-[(2-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 8052334
4-[[2-[(4-Fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 20908541
2-{[(3-fluorophenyl)methyl]sulfanyl}-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3H-imidazo[4,5-b]pyridine
CID 20908645
2-(3-Fluorophenyl)-4-[(2-propylimidazol-1-yl)methyl]-1,3-oxazole
CID 56666320
2-(4-Fluorophenyl)-4-[(2-propylimidazol-1-yl)methyl]-1,3-oxazole
CID 56682321
5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole
CID 96581036
[3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 53482427
[(8R)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 67449656
3-(4-fluorophenyl)-2-methylsulfanyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazole-4-carboxamide
CID 24645057
N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 26077073

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The IUPAC name of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea (CID 42891952) is 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea is Cn1ccnc1C(NC(=O)NCc1coc(-c2cccs2)n1)c1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
The InChIKey is YSZUMOSAPLOJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-26-8-7-22-18(26)17(13-4-2-5-14(21)10-13)25-20(27)23-11-15-12-28-19(24-15)16-6-3-9-29-16/h2-10,12,17H,11H2,1H3,(H2,23,25,27).
What are the key properties of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea has a molecular weight of 411.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 42891952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).