1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

C27H40N4O3 — CID 42831355

IUPAC1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccc(C(C)(C)C)cc3)C(C)C(C)C)n2)CC1
InChIInChI=1S/C27H40N4O3/c1-19(2)20(3)31(16-22-8-10-23(11-9-22)27(5,6)7)17-25-28-24(18-34-25)26(33)30-14-12-29(13-15-30)21(4)32/h8-11,18-20H,12-17H2,1-7H3
InChIKeyCTPKRDALCPOTGG-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.32
Rot. Bonds7

About 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42831355) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID42831355
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccc(C(C)(C)C)cc3)C(C)C(C)C)n2)CC1
InChIInChI=1S/C27H40N4O3/c1-19(2)20(3)31(16-22-8-10-23(11-9-22)27(5,6)7)17-25-28-24(18-34-25)26(33)30-14-12-29(13-15-30)21(4)32/h8-11,18-20H,12-17H2,1-7H3
InChIKeyCTPKRDALCPOTGG-UHFFFAOYSA-N
XLogP4.32
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 93155193
[2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42834561
[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832010
1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42833106
[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832021
1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42835014
1-[4-[2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42834539
2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42831314
ethyl (3S)-1-[2-[[[(2R)-3-methylbutan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98627659
N-ethyl-2-[[(4-methoxyphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42831339
2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42834971
N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 129423450

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42831355) is 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccc(C(C)(C)C)cc3)C(C)C(C)C)n2)CC1.
What is the InChIKey of 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is CTPKRDALCPOTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-19(2)20(3)31(16-22-8-10-23(11-9-22)27(5,6)7)17-25-28-24(18-34-25)26(33)30-14-12-29(13-15-30)21(4)32/h8-11,18-20H,12-17H2,1-7H3.
What are the key properties of 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 468.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42831355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).