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

C22H33N5O2 — CID 56518673

IUPAC1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC1CCCN(CCCCNC(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)C1
InChIInChI=1S/C22H33N5O2/c1-16(2)20-25-21(29-26-20)18-8-10-19(11-9-18)24-22(28)23-12-4-5-13-27-14-6-7-17(3)15-27/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,23,24,28)
InChIKeyBIRJVUIRPQLLOM-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.49
Rot. Bonds8

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

1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (PubChem CID 56518673) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
PubChem CID56518673
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC1CCCN(CCCCNC(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)C1
InChIInChI=1S/C22H33N5O2/c1-16(2)20-25-21(29-26-20)18-8-10-19(11-9-18)24-22(28)23-12-4-5-13-27-14-6-7-17(3)15-27/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,23,24,28)
InChIKeyBIRJVUIRPQLLOM-UHFFFAOYSA-N
XLogP4.49
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[4-(3-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]carbamate
CID 87007007
1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56518932
N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-1-carboxamide
CID 52865743
1-(1-hydroxypropan-2-yl)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 110933057
4-methoxy-N-[2-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 56518542
1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519577
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56518671
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519569
N-[4-(3-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115800
1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 51961645
1-[2-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 99845473

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (CID 56518673) is 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is CC1CCCN(CCCCNC(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)C1.
What is the InChIKey of 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The InChIKey is BIRJVUIRPQLLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-16(2)20-25-21(29-26-20)18-8-10-19(11-9-18)24-22(28)23-12-4-5-13-27-14-6-7-17(3)15-27/h8-11,16-17H,4-7,12-15H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea has a molecular weight of 399.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 56518673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).