4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide

C25H33FN4O4S — CID 58760284

IUPAC4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(F)cc1)C(=O)c1nnc(SC(C)C)o1
InChIInChI=1S/C25H33FN4O4S/c1-14(2)13-20(21(31)24-29-30-25(34-24)35-15(3)4)28-23(33)18-7-5-6-8-19(18)27-22(32)16-9-11-17(26)12-10-16/h9-12,14-15,18-20H,5-8,13H2,1-4H3,(H,27,32)(H,28,33)/t18-,19+,20+/m1/s1
InChIKeyJCKUEKCKQHUFLT-AABGKKOBSA-N
MW504.63 g/mol
LogP4.41
Rot. Bonds10

About 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide

4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 58760284) has the molecular formula C25H33FN4O4S and a molecular weight of 504.63 g/mol. Its IUPAC name is 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID58760284
Molecular FormulaC25H33FN4O4S
Molecular Weight504.63 g/mol
Exact Mass504.22
IUPAC Name4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(F)cc1)C(=O)c1nnc(SC(C)C)o1
InChIInChI=1S/C25H33FN4O4S/c1-14(2)13-20(21(31)24-29-30-25(34-24)35-15(3)4)28-23(33)18-7-5-6-8-19(18)27-22(32)16-9-11-17(26)12-10-16/h9-12,14-15,18-20H,5-8,13H2,1-4H3,(H,27,32)(H,28,33)/t18-,19+,20+/m1/s1
InChIKeyJCKUEKCKQHUFLT-AABGKKOBSA-N
XLogP4.41
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide (CID 58760284) is 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(F)cc1)C(=O)c1nnc(SC(C)C)o1.
What is the InChIKey of 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is JCKUEKCKQHUFLT-AABGKKOBSA-N. The full InChI is InChI=1S/C25H33FN4O4S/c1-14(2)13-20(21(31)24-29-30-25(34-24)35-15(3)4)28-23(33)18-7-5-6-8-19(18)27-22(32)16-9-11-17(26)12-10-16/h9-12,14-15,18-20H,5-8,13H2,1-4H3,(H,27,32)(H,28,33)/t18-,19+,20+/m1/s1.
What are the key properties of 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide?
4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 504.63 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 58760284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).