1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea

C23H33N5O3 — CID 56518671

IUPAC1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)CC1
InChIInChI=1S/C23H33N5O3/c1-5-16(6-2)22(29)28-13-11-19(12-14-28)25-23(30)24-18-9-7-17(8-10-18)21-26-20(15(3)4)27-31-21/h7-10,15-16,19H,5-6,11-14H2,1-4H3,(H2,24,25,30)
InChIKeyUQBBZMZBESUOGV-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.41
Rot. Bonds7

About 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (PubChem CID 56518671) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
PubChem CID56518671
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)CC1
InChIInChI=1S/C23H33N5O3/c1-5-16(6-2)22(29)28-13-11-19(12-14-28)25-23(30)24-18-9-7-17(8-10-18)21-26-20(15(3)4)27-31-21/h7-10,15-16,19H,5-6,11-14H2,1-4H3,(H2,24,25,30)
InChIKeyUQBBZMZBESUOGV-UHFFFAOYSA-N
XLogP4.41
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (CID 56518671) is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)CC1.
What is the InChIKey of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The InChIKey is UQBBZMZBESUOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-5-16(6-2)22(29)28-13-11-19(12-14-28)25-23(30)24-18-9-7-17(8-10-18)21-26-20(15(3)4)27-31-21/h7-10,15-16,19H,5-6,11-14H2,1-4H3,(H2,24,25,30).
What are the key properties of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea has a molecular weight of 427.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 56518671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).