1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea

C17H18FN3O2S — CID 16920104

IUPAC1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NCC1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FN3O2S/c18-13-3-5-14(6-4-13)21-11-12(8-16(21)22)9-19-17(23)20-10-15-2-1-7-24-15/h1-7,12H,8-11H2,(H2,19,20,23)
InChIKeyFCZMPYIFLGGWMZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.74
Rot. Bonds5

About 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea

1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 16920104) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID16920104
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NCC1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FN3O2S/c18-13-3-5-14(6-4-13)21-11-12(8-16(21)22)9-19-17(23)20-10-15-2-1-7-24-15/h1-7,12H,8-11H2,(H2,19,20,23)
InChIKeyFCZMPYIFLGGWMZ-UHFFFAOYSA-N
XLogP2.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 56959820
Piperidine-1,3-dicarboxylic acid 1-phenylamide 3-[(thiophen-2-ylmethyl)-amide]
CID 3222834
N-(4-fluorophenyl)-2-(1-methyl-5-oxo-3-(thiophen-2-ylmethyl)-2-thioxoimidazolidin-4-yl)acetamide
CID 3498692
N-cyclopentyl-N'-phenyl-N-(2-thienylmethyl)urea
CID 935299
(3S)-3-hydroxy-2-oxo-1-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 56960117
3-hydroxy-2-oxo-1-phenyl-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 56960254
N-phenyl-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 2805668
Pyrrolidine-1,2-dicarboxylic acid 1-phenylamide 2-[(thiophen-2-ylmethyl)-amide]
CID 649454
1-N-(3-fluorophenyl)-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 3230247
3-(3-Methylbutyl)-1-phenyl-3-[1-(thiophen-2-YL)ethyl]urea
CID 4293943
N-ethyl-2-{1-(4-fluorophenyl)-3-[2-(3-methylthien-2-yl)ethyl]-2,5-dioxoimidazolidin-4-yl}acetamide
CID 16193855
1-Phenyl-8-thiophen-3-ylmethyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 44438916

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea (CID 16920104) is 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)NCC1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is FCZMPYIFLGGWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-13-3-5-14(6-4-13)21-11-12(8-16(21)22)9-19-17(23)20-10-15-2-1-7-24-15/h1-7,12H,8-11H2,(H2,19,20,23).
What are the key properties of 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 347.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 16920104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).