3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide

C16H22N4O6S — CID 22263595

IUPAC3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide
SMILESNC(=O)CC(NC(=O)CCS(=O)(=O)CC1CC1)C(=O)c1nc(C2CC2)no1
InChIInChI=1S/C16H22N4O6S/c17-12(21)7-11(14(23)16-19-15(20-26-16)10-3-4-10)18-13(22)5-6-27(24,25)8-9-1-2-9/h9-11H,1-8H2,(H2,17,21)(H,18,22)
InChIKeyYONKVKIFGSSZIZ-UHFFFAOYSA-N
MW398.44 g/mol
LogP-0.30
Rot. Bonds11

About 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide

3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide (PubChem CID 22263595) has the molecular formula C16H22N4O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide.

Molecular Properties

Compound Name3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide
PubChem CID22263595
Molecular FormulaC16H22N4O6S
Molecular Weight398.44 g/mol
Exact Mass398.13
IUPAC Name3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide
SMILESNC(=O)CC(NC(=O)CCS(=O)(=O)CC1CC1)C(=O)c1nc(C2CC2)no1
InChIInChI=1S/C16H22N4O6S/c17-12(21)7-11(14(23)16-19-15(20-26-16)10-3-4-10)18-13(22)5-6-27(24,25)8-9-1-2-9/h9-11H,1-8H2,(H2,17,21)(H,18,22)
InChIKeyYONKVKIFGSSZIZ-UHFFFAOYSA-N
XLogP-0.30
TPSA162.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide?
The IUPAC name of 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide (CID 22263595) is 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide.
What is the SMILES notation for 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide?
The canonical SMILES for 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide is NC(=O)CC(NC(=O)CCS(=O)(=O)CC1CC1)C(=O)c1nc(C2CC2)no1.
What is the InChIKey of 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide?
The InChIKey is YONKVKIFGSSZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S/c17-12(21)7-11(14(23)16-19-15(20-26-16)10-3-4-10)18-13(22)5-6-27(24,25)8-9-1-2-9/h9-11H,1-8H2,(H2,17,21)(H,18,22).
What are the key properties of 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide?
3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide has a molecular weight of 398.44 g/mol, XLogP of -0.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethylsulfonyl)propanoylamino]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-oxobutanamide is sourced from PubChem (CID 22263595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).