2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide

C22H30FN3O3 — CID 5028125

IUPAC2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CCNC(=O)c1coc(CN(CCC(C)C)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C22H30FN3O3/c1-15(2)9-11-24-21(27)19-14-29-20(25-19)13-26(12-10-16(3)4)22(28)17-5-7-18(23)8-6-17/h5-8,14-16H,9-13H2,1-4H3,(H,24,27)
InChIKeyZKIPHSYSMZKDHY-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.28
Rot. Bonds10

About 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide

2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (PubChem CID 5028125) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
PubChem CID5028125
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CCNC(=O)c1coc(CN(CCC(C)C)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C22H30FN3O3/c1-15(2)9-11-24-21(27)19-14-29-20(25-19)13-26(12-10-16(3)4)22(28)17-5-7-18(23)8-6-17/h5-8,14-16H,9-13H2,1-4H3,(H,24,27)
InChIKeyZKIPHSYSMZKDHY-UHFFFAOYSA-N
XLogP4.28
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 4044856
N-(3-methylbutyl)-2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 1198181
N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3620421
N-(3-methylbutyl)-2-[[3-methylbutyl(thiophene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 1198175
2-[[3,3-dimethylbutanoyl(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42766400
2-[[(2,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 5039853
2-[[(4-methylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 4221423
N-(2-methoxyethyl)-2-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4037478
2-[[(4-butylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 3902815
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489
N-(3-methylbutyl)-2-[(3-methylbutylamino)methyl]-1,3-oxazole-4-carboxamide
CID 42766132
N-butan-2-yl-2-[[butan-2-yl-(4-fluorobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3950023

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (CID 5028125) is 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is CC(C)CCNC(=O)c1coc(CN(CCC(C)C)C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The InChIKey is ZKIPHSYSMZKDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-15(2)9-11-24-21(27)19-14-29-20(25-19)13-26(12-10-16(3)4)22(28)17-5-7-18(23)8-6-17/h5-8,14-16H,9-13H2,1-4H3,(H,24,27).
What are the key properties of 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 5028125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).