4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide

C23H28N6O3 — CID 86879890

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)NCc2cccc(Cn3ccnc3)c2)CC1
InChIInChI=1S/C23H28N6O3/c1-17-21(18(2)32-26-17)13-22(30)28-8-10-29(11-9-28)23(31)25-14-19-4-3-5-20(12-19)15-27-7-6-24-16-27/h3-7,12,16H,8-11,13-15H2,1-2H3,(H,25,31)
InChIKeyUAPUMFUJFJPKFK-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.13
Rot. Bonds6

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 86879890) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID86879890
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)NCc2cccc(Cn3ccnc3)c2)CC1
InChIInChI=1S/C23H28N6O3/c1-17-21(18(2)32-26-17)13-22(30)28-8-10-29(11-9-28)23(31)25-14-19-4-3-5-20(12-19)15-27-7-6-24-16-27/h3-7,12,16H,8-11,13-15H2,1-2H3,(H,25,31)
InChIKeyUAPUMFUJFJPKFK-UHFFFAOYSA-N
XLogP2.13
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 55797394
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 75527446
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 91905862
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[2-methyl-2-(3-methylphenyl)propyl]piperazine-1-carboxamide
CID 86879979
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 39030386
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-N-[(3-propoxyphenyl)methyl]acetamide
CID 86879374
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86831480
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
6-(2,5-dimethylthiophen-3-yl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 146086514
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126886
ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 55683728

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide (CID 86879890) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide is Cc1noc(C)c1CC(=O)N1CCN(C(=O)NCc2cccc(Cn3ccnc3)c2)CC1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is UAPUMFUJFJPKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-17-21(18(2)32-26-17)13-22(30)28-8-10-29(11-9-28)23(31)25-14-19-4-3-5-20(12-19)15-27-7-6-24-16-27/h3-7,12,16H,8-11,13-15H2,1-2H3,(H,25,31).
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 86879890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).