1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea

C21H23N5O2 — CID 67241050

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4cnco4)cc3)cc2)CC1
InChIInChI=1S/C21H23N5O2/c1-25-10-12-26(13-11-25)19-8-6-18(7-9-19)24-21(27)23-17-4-2-16(3-5-17)20-14-22-15-28-20/h2-9,14-15H,10-13H2,1H3,(H2,23,24,27)
InChIKeyJPBBSEUTVZQXIV-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.74
Rot. Bonds4

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea (PubChem CID 67241050) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea
PubChem CID67241050
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4cnco4)cc3)cc2)CC1
InChIInChI=1S/C21H23N5O2/c1-25-10-12-26(13-11-25)19-8-6-18(7-9-19)24-21(27)23-17-4-2-16(3-5-17)20-14-22-15-28-20/h2-9,14-15H,10-13H2,1H3,(H2,23,24,27)
InChIKeyJPBBSEUTVZQXIV-UHFFFAOYSA-N
XLogP3.74
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea (CID 67241050) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4cnco4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea?
The InChIKey is JPBBSEUTVZQXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25-10-12-26(13-11-25)19-8-6-18(7-9-19)24-21(27)23-17-4-2-16(3-5-17)20-14-22-15-28-20/h2-9,14-15H,10-13H2,1H3,(H2,23,24,27).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea has a molecular weight of 377.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1,3-oxazol-5-yl)phenyl]urea is sourced from PubChem (CID 67241050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).