1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea

C17H22FN5O2 — CID 25338641

IUPAC1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(F)cc3)no2)N(C)C1
InChIInChI=1S/C17H22FN5O2/c1-10(2)19-17(24)20-13-8-14(23(3)9-13)16-21-15(22-25-16)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H2,19,20,24)/t13-,14-/m0/s1
InChIKeyDWTHMZFIQAGRJF-KBPBESRZSA-N
MW347.39 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea

1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 25338641) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID25338641
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(F)cc3)no2)N(C)C1
InChIInChI=1S/C17H22FN5O2/c1-10(2)19-17(24)20-13-8-14(23(3)9-13)16-21-15(22-25-16)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H2,19,20,24)/t13-,14-/m0/s1
InChIKeyDWTHMZFIQAGRJF-KBPBESRZSA-N
XLogP2.33
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74442714
1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74577413
4-fluoro-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338745
4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
CID 25338550
1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 74577614
1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74577549
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067
1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 74577512
N-[4-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 74442977
1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
CID 28960736
1-cyclohexyl-3-[(3S,5S)-1-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 25338500
4-[[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 74443061

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea (CID 25338641) is 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(F)cc3)no2)N(C)C1.
What is the InChIKey of 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is DWTHMZFIQAGRJF-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-10(2)19-17(24)20-13-8-14(23(3)9-13)16-21-15(22-25-16)11-4-6-12(18)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3,(H2,19,20,24)/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea?
1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 347.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 25338641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).