1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea

C24H28N6O3 — CID 134042168

IUPAC1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)C(C)NC(=O)Nc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C24H28N6O3/c1-17-8-10-19(11-9-17)22-27-21(33-28-22)16-29-12-14-30(15-13-29)23(31)18(2)25-24(32)26-20-6-4-3-5-7-20/h3-11,18H,12-16H2,1-2H3,(H2,25,26,32)
InChIKeyDALDMKRWDTZOMW-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.90
Rot. Bonds6

About 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea

1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea (PubChem CID 134042168) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea
PubChem CID134042168
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)C(C)NC(=O)Nc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C24H28N6O3/c1-17-8-10-19(11-9-17)22-27-21(33-28-22)16-29-12-14-30(15-13-29)23(31)18(2)25-24(32)26-20-6-4-3-5-7-20/h3-11,18H,12-16H2,1-2H3,(H2,25,26,32)
InChIKeyDALDMKRWDTZOMW-UHFFFAOYSA-N
XLogP2.90
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1H-indazole-3-carboxamide
CID 52519497
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 26674950
N-[1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 42934405
1-[3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 24614323
(E)-N-[1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 55652269
(2S)-2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 25488740
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 46412874
2-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 45281557
N-(4-fluorophenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxamide
CID 39985558
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 31001493
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea?
The IUPAC name of 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea (CID 134042168) is 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea is Cc1ccc(-c2noc(CN3CCN(C(=O)C(C)NC(=O)Nc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea?
The InChIKey is DALDMKRWDTZOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-17-8-10-19(11-9-17)22-27-21(33-28-22)16-29-12-14-30(15-13-29)23(31)18(2)25-24(32)26-20-6-4-3-5-7-20/h3-11,18H,12-16H2,1-2H3,(H2,25,26,32).
What are the key properties of 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea?
1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea has a molecular weight of 448.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea is sourced from PubChem (CID 134042168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).