4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide

C23H27N5O2 — CID 50780262

IUPAC4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(-c3noc(-c4ccc(C)c(C)c4)n3)cc2)CC1
InChIInChI=1S/C23H27N5O2/c1-4-24-23(29)28-13-11-27(12-14-28)20-9-7-18(8-10-20)21-25-22(30-26-21)19-6-5-16(2)17(3)15-19/h5-10,15H,4,11-14H2,1-3H3,(H,24,29)
InChIKeyDVCTXKFHPAUOHH-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.87
Rot. Bonds4

About 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide

4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 50780262) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide
PubChem CID50780262
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(-c3noc(-c4ccc(C)c(C)c4)n3)cc2)CC1
InChIInChI=1S/C23H27N5O2/c1-4-24-23(29)28-13-11-27(12-14-28)20-9-7-18(8-10-20)21-25-22(30-26-21)19-6-5-16(2)17(3)15-19/h5-10,15H,4,11-14H2,1-3H3,(H,24,29)
InChIKeyDVCTXKFHPAUOHH-UHFFFAOYSA-N
XLogP3.87
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide
CID 92888836
N-(3,4-dimethylphenyl)-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 50780259
N-(3-methoxyphenyl)-4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide
CID 50780378
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]ethanone
CID 46266562
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
N-(3,4-dimethoxyphenyl)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 50780215
4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 50780340
N-[2-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 53005791
4-(4-methylphenyl)-N-propylpiperazine-1-carboxamide
CID 110874514
4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 50780460
tert-butyl 4-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxylate
CID 53396572
4-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109182

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide (CID 50780262) is 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc(-c3noc(-c4ccc(C)c(C)c4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is DVCTXKFHPAUOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-4-24-23(29)28-13-11-27(12-14-28)20-9-7-18(8-10-20)21-25-22(30-26-21)19-6-5-16(2)17(3)15-19/h5-10,15H,4,11-14H2,1-3H3,(H,24,29).
What are the key properties of 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide?
4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 50780262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).