1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C23H27N5O3 — CID 16606413

IUPAC1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c1C
InChIInChI=1S/C23H27N5O3/c1-14-5-7-18(8-6-14)22-25-19(31-26-22)13-27-9-11-28(12-10-27)23(30)21-15(2)20(17(4)29)16(3)24-21/h5-8,24H,9-13H2,1-4H3
InChIKeyRVHWEKQHVXCMPI-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.15
Rot. Bonds5

About 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 16606413) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID16606413
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c1C
InChIInChI=1S/C23H27N5O3/c1-14-5-7-18(8-6-14)22-25-19(31-26-22)13-27-9-11-28(12-10-27)23(30)21-15(2)20(17(4)29)16(3)24-21/h5-8,24H,9-13H2,1-4H3
InChIKeyRVHWEKQHVXCMPI-UHFFFAOYSA-N
XLogP3.15
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46471806
methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55832095
3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 112831993
3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
CID 24611531
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
methyl 5-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 39586161
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
(5-amino-2-methylphenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640919
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,3,5-trichloro-6-hydroxyphenyl)methanone
CID 112821072
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 16606413) is 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is RVHWEKQHVXCMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-5-7-18(8-6-14)22-25-19(31-26-22)13-27-9-11-28(12-10-27)23(30)21-15(2)20(17(4)29)16(3)24-21/h5-8,24H,9-13H2,1-4H3.
What are the key properties of 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 421.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 16606413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).