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

C16H19ClFN3O4S — CID 9190867

IUPAC3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide
SMILESCC(C)[C@H](NC(=O)CCCl)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1
InChIInChI=1S/C16H19ClFN3O4S/c1-10(2)14(19-13(22)7-8-17)15-20-21-16(25-15)26(23,24)9-11-3-5-12(18)6-4-11/h3-6,10,14H,7-9H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyGDXXRHCOWARKEG-AWEZNQCLSA-N
MW403.86 g/mol
LogP2.62
Rot. Bonds8

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

3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide (PubChem CID 9190867) has the molecular formula C16H19ClFN3O4S and a molecular weight of 403.86 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide
PubChem CID9190867
Molecular FormulaC16H19ClFN3O4S
Molecular Weight403.86 g/mol
Exact Mass403.08
IUPAC Name3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide
SMILESCC(C)[C@H](NC(=O)CCCl)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1
InChIInChI=1S/C16H19ClFN3O4S/c1-10(2)14(19-13(22)7-8-17)15-20-21-16(25-15)26(23,24)9-11-3-5-12(18)6-4-11/h3-6,10,14H,7-9H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyGDXXRHCOWARKEG-AWEZNQCLSA-N
XLogP2.62
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]furan-2-carboxamide
CID 9190869
1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea
CID 9190871
1-(4-fluorophenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]methanesulfonamide
CID 9186694
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
N-[2-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]-3-methylbutanamide
CID 9190207
tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 51554565
4-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]butanamide
CID 63307815
[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride
CID 44664430
N-[2-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 9190102
2-fluoro-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]benzamide
CID 9186882
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 9190243

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide (CID 9190867) is 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide is CC(C)[C@H](NC(=O)CCCl)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide?
The InChIKey is GDXXRHCOWARKEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19ClFN3O4S/c1-10(2)14(19-13(22)7-8-17)15-20-21-16(25-15)26(23,24)9-11-3-5-12(18)6-4-11/h3-6,10,14H,7-9H2,1-2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide?
3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide has a molecular weight of 403.86 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide is sourced from PubChem (CID 9190867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).