1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea

C13H22FN5O2S — CID 128974906

IUPAC1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1
InChIInChI=1S/C13H22FN5O2S/c1-9-17-18-13(21-9)19-8-10(14)6-11(19)7-16-12(20)15-4-3-5-22-2/h10-11H,3-8H2,1-2H3,(H2,15,16,20)/t10-,11-/m0/s1
InChIKeyLEXBUYKHLRAKAE-QWRGUYRKSA-N
MW331.42 g/mol
LogP1.35
Rot. Bonds7

About 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea

1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 128974906) has the molecular formula C13H22FN5O2S and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea
PubChem CID128974906
Molecular FormulaC13H22FN5O2S
Molecular Weight331.42 g/mol
Exact Mass331.15
IUPAC Name1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1
InChIInChI=1S/C13H22FN5O2S/c1-9-17-18-13(21-9)19-8-10(14)6-11(19)7-16-12(20)15-4-3-5-22-2/h10-11H,3-8H2,1-2H3,(H2,15,16,20)/t10-,11-/m0/s1
InChIKeyLEXBUYKHLRAKAE-QWRGUYRKSA-N
XLogP1.35
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea
CID 128974797
[(2S,4R)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methanamine
CID 124709330
N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-2-(3-methylphenyl)acetamide
CID 128990795
1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-1-methyl-3-(4-methyl-1,2-oxazol-3-yl)urea
CID 128991400
2-[[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol
CID 128990716
N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine
CID 154753626
N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-N-methyl-2-[(2S)-oxan-2-yl]acetamide
CID 129335827
1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111506508
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea
CID 155944930
2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974758
1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea
CID 128991024
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111435245

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea (CID 128974906) is 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea?
The InChIKey is LEXBUYKHLRAKAE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22FN5O2S/c1-9-17-18-13(21-9)19-8-10(14)6-11(19)7-16-12(20)15-4-3-5-22-2/h10-11H,3-8H2,1-2H3,(H2,15,16,20)/t10-,11-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea?
1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea has a molecular weight of 331.42 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 128974906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).