1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

C21H29N4O3+ — CID 9134695

IUPAC1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)on1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)17-13-19(28-24-17)23-18(26)14-25-11-9-15(10-12-25)20(27)22-16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,27)(H,23,26)/p+1
InChIKeyCYJLAEUHIZCLCE-UHFFFAOYSA-O
MW385.49 g/mol
LogP1.84
Rot. Bonds5

About 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9134695) has the molecular formula C21H29N4O3+ and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
PubChem CID9134695
Molecular FormulaC21H29N4O3+
Molecular Weight385.49 g/mol
Exact Mass385.22
IUPAC Name1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)on1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)17-13-19(28-24-17)23-18(26)14-25-11-9-15(10-12-25)20(27)22-16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,27)(H,23,26)/p+1
InChIKeyCYJLAEUHIZCLCE-UHFFFAOYSA-O
XLogP1.84
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549689
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690281
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134223
1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134734
1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134658
1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134661
1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134349
1-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134484
4-N-(5-methyl-1,2-oxazol-3-yl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150357
3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466444

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (CID 9134695) is 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is CC(C)(C)c1cc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)on1.
What is the InChIKey of 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The InChIKey is CYJLAEUHIZCLCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)17-13-19(28-24-17)23-18(26)14-25-11-9-15(10-12-25)20(27)22-16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,27)(H,23,26)/p+1.
What are the key properties of 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9134695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).