N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C24H36N4O5 — CID 46051778

IUPACN-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CN2CCN(Cc3nc(C(=O)NCCC(C)C)co3)CC2)c(OC)c1OC
InChIInChI=1S/C24H36N4O5/c1-17(2)8-9-25-24(29)19-16-33-21(26-19)15-28-12-10-27(11-13-28)14-18-6-7-20(30-3)23(32-5)22(18)31-4/h6-7,16-17H,8-15H2,1-5H3,(H,25,29)
InChIKeyMADQIGMBKXPKLQ-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.79
Rot. Bonds11

About N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46051778) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46051778
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC NameN-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CN2CCN(Cc3nc(C(=O)NCCC(C)C)co3)CC2)c(OC)c1OC
InChIInChI=1S/C24H36N4O5/c1-17(2)8-9-25-24(29)19-16-33-21(26-19)15-28-12-10-27(11-13-28)14-18-6-7-20(30-3)23(32-5)22(18)31-4/h6-7,16-17H,8-15H2,1-5H3,(H,25,29)
InChIKeyMADQIGMBKXPKLQ-UHFFFAOYSA-N
XLogP2.79
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 92986413
2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 92986554
2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxamide
CID 42856161
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051831
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
N-(3-methylbutyl)-2-[(3-methylbutylamino)methyl]-1,3-oxazole-4-carboxamide
CID 42766132
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051837
N-benzyl-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46043476
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42858740
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
N-propyl-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051708
N-[2-oxo-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 9069712

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 46051778) is N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is COc1ccc(CN2CCN(Cc3nc(C(=O)NCCC(C)C)co3)CC2)c(OC)c1OC.
What is the InChIKey of N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MADQIGMBKXPKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-17(2)8-9-25-24(29)19-16-33-21(26-19)15-28-12-10-27(11-13-28)14-18-6-7-20(30-3)23(32-5)22(18)31-4/h6-7,16-17H,8-15H2,1-5H3,(H,25,29).
What are the key properties of N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).