1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea

C16H18F2N4O3 — CID 94650251

IUPAC1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea
SMILESC[C@H](NC(=O)NCc1nc(C2CC2)no1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H18F2N4O3/c1-9(10-4-6-12(7-5-10)24-15(17)18)20-16(23)19-8-13-21-14(22-25-13)11-2-3-11/h4-7,9,11,15H,2-3,8H2,1H3,(H2,19,20,23)/t9-/m0/s1
InChIKeyQCKIFIKLXYZENZ-VIFPVBQESA-N
MW352.34 g/mol
LogP3.11
Rot. Bonds7

About 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea

1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea (PubChem CID 94650251) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea
PubChem CID94650251
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea
SMILESC[C@H](NC(=O)NCc1nc(C2CC2)no1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H18F2N4O3/c1-9(10-4-6-12(7-5-10)24-15(17)18)20-16(23)19-8-13-21-14(22-25-13)11-2-3-11/h4-7,9,11,15H,2-3,8H2,1H3,(H2,19,20,23)/t9-/m0/s1
InChIKeyQCKIFIKLXYZENZ-VIFPVBQESA-N
XLogP3.11
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea (CID 94650251) is 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea is C[C@H](NC(=O)NCc1nc(C2CC2)no1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea?
The InChIKey is QCKIFIKLXYZENZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-9(10-4-6-12(7-5-10)24-15(17)18)20-16(23)19-8-13-21-14(22-25-13)11-2-3-11/h4-7,9,11,15H,2-3,8H2,1H3,(H2,19,20,23)/t9-/m0/s1.
What are the key properties of 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea?
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea has a molecular weight of 352.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 94650251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).