ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate

C23H29N5O7 — CID 67047114

IUPACethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)NC(=O)C(=O)Nc2ccc(-c3cnco3)c(OC)c2)CC1
InChIInChI=1S/C23H29N5O7/c1-5-34-22(32)28-10-8-27(9-11-28)21(31)23(2,3)26-20(30)19(29)25-15-6-7-16(17(12-15)33-4)18-13-24-14-35-18/h6-7,12-14H,5,8-11H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyAYSBEFJZQKNIOT-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.48
Rot. Bonds6

About ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 67047114) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate
PubChem CID67047114
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Nameethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)NC(=O)C(=O)Nc2ccc(-c3cnco3)c(OC)c2)CC1
InChIInChI=1S/C23H29N5O7/c1-5-34-22(32)28-10-8-27(9-11-28)21(31)23(2,3)26-20(30)19(29)25-15-6-7-16(17(12-15)33-4)18-13-24-14-35-18/h6-7,12-14H,5,8-11H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyAYSBEFJZQKNIOT-UHFFFAOYSA-N
XLogP1.48
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]propan-2-yl]oxamide
CID 22558476
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-2-yl]oxamide
CID 22558422
N'-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 22558459
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl]oxamide
CID 22558383
N'-[1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 22558449
N'-[1-(2-acetamidoethylamino)-2-methyl-1-oxopropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 22058486
N'-[1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766694
tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate
CID 20766965
tert-butyl N-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]carbamate
CID 10181213
N'-[1-(2,2-dimethylpropanoylamino)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766616
N-cyclobutyl-N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766949
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(3-methylphenyl)propan-2-yl]oxamide
CID 10179570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate (CID 67047114) is ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)(C)NC(=O)C(=O)Nc2ccc(-c3cnco3)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate?
The InChIKey is AYSBEFJZQKNIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-5-34-22(32)28-10-8-27(9-11-28)21(31)23(2,3)26-20(30)19(29)25-15-6-7-16(17(12-15)33-4)18-13-24-14-35-18/h6-7,12-14H,5,8-11H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67047114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).