1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea

C16H22N6O2 — CID 120958743

IUPAC1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea
SMILESCN(C)C(=O)Nc1cccc(-c2nc(C3CNCCN3C)no2)c1
InChIInChI=1S/C16H22N6O2/c1-21(2)16(23)18-12-6-4-5-11(9-12)15-19-14(20-24-15)13-10-17-7-8-22(13)3/h4-6,9,13,17H,7-8,10H2,1-3H3,(H,18,23)
InChIKeyIDTZLNXGBKYNMH-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.41
Rot. Bonds3

About 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea

1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea (PubChem CID 120958743) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea
PubChem CID120958743
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea
SMILESCN(C)C(=O)Nc1cccc(-c2nc(C3CNCCN3C)no2)c1
InChIInChI=1S/C16H22N6O2/c1-21(2)16(23)18-12-6-4-5-11(9-12)15-19-14(20-24-15)13-10-17-7-8-22(13)3/h4-6,9,13,17H,7-8,10H2,1-3H3,(H,18,23)
InChIKeyIDTZLNXGBKYNMH-UHFFFAOYSA-N
XLogP1.41
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea;hydrochloride
CID 120957411
N-methyl-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzamide
CID 120956116
3-imidazol-1-yl-N-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]propanamide;hydrochloride
CID 120960998
N-ethyl-N-methyl-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzamide
CID 120960889
N-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropanecarboxamide
CID 120955970
5-(3-imidazol-1-ylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957776
N-[2-fluoro-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylbutanamide
CID 120961469
2-fluoro-N-[2-methyl-5-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide;hydrochloride
CID 120960370
3-(1-methylpiperazin-2-yl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120960011
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
3-(1-methylpiperazin-2-yl)-5-[3-(1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120961460

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea (CID 120958743) is 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea is CN(C)C(=O)Nc1cccc(-c2nc(C3CNCCN3C)no2)c1.
What is the InChIKey of 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea?
The InChIKey is IDTZLNXGBKYNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-21(2)16(23)18-12-6-4-5-11(9-12)15-19-14(20-24-15)13-10-17-7-8-22(13)3/h4-6,9,13,17H,7-8,10H2,1-3H3,(H,18,23).
What are the key properties of 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea?
1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea has a molecular weight of 330.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea is sourced from PubChem (CID 120958743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).