4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one

C21H21F2N5OS — CID 91501024

IUPAC4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one
SMILESO=c1[nH]c(NCCc2cccs2)c(-c2cc(F)cc(F)c2)n1CCCn1ccnc1
InChIInChI=1S/C21H21F2N5OS/c22-16-11-15(12-17(23)13-16)19-20(25-5-4-18-3-1-10-30-18)26-21(29)28(19)8-2-7-27-9-6-24-14-27/h1,3,6,9-14,25H,2,4-5,7-8H2,(H,26,29)
InChIKeyIFZRWOOIWKLJRP-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.12
Rot. Bonds9

About 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one

4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one (PubChem CID 91501024) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one
PubChem CID91501024
Molecular FormulaC21H21F2N5OS
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one
SMILESO=c1[nH]c(NCCc2cccs2)c(-c2cc(F)cc(F)c2)n1CCCn1ccnc1
InChIInChI=1S/C21H21F2N5OS/c22-16-11-15(12-17(23)13-16)19-20(25-5-4-18-3-1-10-30-18)26-21(29)28(19)8-2-7-27-9-6-24-14-27/h1,3,6,9-14,25H,2,4-5,7-8H2,(H,26,29)
InChIKeyIFZRWOOIWKLJRP-UHFFFAOYSA-N
XLogP4.12
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(benzylamino)-4-(4-hydroxyphenyl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
CID 90896095
5-(benzhydrylamino)-4-(4-hydroxyphenyl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
CID 91019917
5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3-(3-imidazol-1-ylpropyl)-4-thiophen-3-yl-1H-imidazol-2-one
CID 90691958
5-(benzhydrylamino)-4-(2-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
CID 90961409
N-(3-imidazol-1-ylpropyl)thiophen-2-amine
CID 91018147
4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
CID 91334612
5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
CID 135871082
6-amino-1-(3-imidazol-1-ylpropyl)pyrimidine-2,4-dione
CID 28994143
N-(2-imidazol-1-ylethyl)-2-thiophen-2-ylacetamide
CID 110472557
5-(benzhydrylamino)-4-(hydroxymethyl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
CID 91352656
4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
CID 23879773
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674028

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one?
The IUPAC name of 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one (CID 91501024) is 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one.
What is the SMILES notation for 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one?
The canonical SMILES for 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one is O=c1[nH]c(NCCc2cccs2)c(-c2cc(F)cc(F)c2)n1CCCn1ccnc1.
What is the InChIKey of 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one?
The InChIKey is IFZRWOOIWKLJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c22-16-11-15(12-17(23)13-16)19-20(25-5-4-18-3-1-10-30-18)26-21(29)28(19)8-2-7-27-9-6-24-14-27/h1,3,6,9-14,25H,2,4-5,7-8H2,(H,26,29).
What are the key properties of 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one?
4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one has a molecular weight of 429.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-(2-thiophen-2-ylethylamino)-1H-imidazol-2-one is sourced from PubChem (CID 91501024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).