1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea

C17H23FN4O4S — CID 9190871

IUPAC1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea
SMILESCCCNC(=O)N[C@H](c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1)C(C)C
InChIInChI=1S/C17H23FN4O4S/c1-4-9-19-16(23)20-14(11(2)3)15-21-22-17(26-15)27(24,25)10-12-5-7-13(18)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyUUTHZIOKPBGKGY-AWEZNQCLSA-N
MW398.46 g/mol
LogP2.59
Rot. Bonds8

About 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea

1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea (PubChem CID 9190871) has the molecular formula C17H23FN4O4S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea.

Molecular Properties

Compound Name1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea
PubChem CID9190871
Molecular FormulaC17H23FN4O4S
Molecular Weight398.46 g/mol
Exact Mass398.14
IUPAC Name1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea
SMILESCCCNC(=O)N[C@H](c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1)C(C)C
InChIInChI=1S/C17H23FN4O4S/c1-4-9-19-16(23)20-14(11(2)3)15-21-22-17(26-15)27(24,25)10-12-5-7-13(18)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyUUTHZIOKPBGKGY-AWEZNQCLSA-N
XLogP2.59
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]-3-propylurea
CID 9190810
3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide
CID 9190867
N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]furan-2-carboxamide
CID 9190869
1-(4-fluorophenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]methanesulfonamide
CID 9186694
N-[2-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]-3-methylbutanamide
CID 9190207
N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 9190784
N-[[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutanamide
CID 9189591
1-[(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-propylurea
CID 9189459
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]ethanesulfonamide
CID 9190819
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 9190243
tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 51554565
N-[2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 9190102

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea?
The IUPAC name of 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea (CID 9190871) is 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea.
What is the SMILES notation for 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea?
The canonical SMILES for 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea is CCCNC(=O)N[C@H](c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1)C(C)C.
What is the InChIKey of 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea?
The InChIKey is UUTHZIOKPBGKGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23FN4O4S/c1-4-9-19-16(23)20-14(11(2)3)15-21-22-17(26-15)27(24,25)10-12-5-7-13(18)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H2,19,20,23)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea?
1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea has a molecular weight of 398.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea is sourced from PubChem (CID 9190871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).