N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

C22H28N4O5 — CID 3210824

IUPACN-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C22H28N4O5/c1-15-5-7-17(8-6-15)26(14-21(28)23-13-18-4-3-11-30-18)22(29)10-9-20(27)24-19-12-16(2)31-25-19/h5-8,12,18H,3-4,9-11,13-14H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyVLBKMGRFZRBEQJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.34
Rot. Bonds9

About N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (PubChem CID 3210824) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
PubChem CID3210824
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C22H28N4O5/c1-15-5-7-17(8-6-15)26(14-21(28)23-13-18-4-3-11-30-18)22(29)10-9-20(27)24-19-12-16(2)31-25-19/h5-8,12,18H,3-4,9-11,13-14H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyVLBKMGRFZRBEQJ-UHFFFAOYSA-N
XLogP2.34
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (CID 3210824) is N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The InChIKey is VLBKMGRFZRBEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-15-5-7-17(8-6-15)26(14-21(28)23-13-18-4-3-11-30-18)22(29)10-9-20(27)24-19-12-16(2)31-25-19/h5-8,12,18H,3-4,9-11,13-14H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide has a molecular weight of 428.49 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is sourced from PubChem (CID 3210824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).