methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate

C17H18N4O4 — CID 811012

IUPACmethyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H18N4O4/c1-3-7-21(10-15-20-14(11-25-15)16(22)24-2)17(23)19-13-6-4-5-12(8-13)9-18/h4-6,8,11H,3,7,10H2,1-2H3,(H,19,23)
InChIKeyMOTZUVLRSFMXBZ-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.78
Rot. Bonds6

About methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 811012) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID811012
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namemethyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H18N4O4/c1-3-7-21(10-15-20-14(11-25-15)16(22)24-2)17(23)19-13-6-4-5-12(8-13)9-18/h4-6,8,11H,3,7,10H2,1-2H3,(H,19,23)
InChIKeyMOTZUVLRSFMXBZ-UHFFFAOYSA-N
XLogP2.78
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3-methoxyphenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 5016026
methyl 2-[[(4-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4004369
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 811008
methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 5109294
ethyl 2-[(3-cyanophenyl)carbamoyl-propylamino]acetate
CID 61008516
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4030458
methyl 2-[[propyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197462
methyl 2-[[3,3-dimethylbutanoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5138437
2-[(3-cyanophenyl)carbamoyl-propylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 814069
methyl 2-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4265422
methyl 2-[[(2,4-dimethoxybenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate (CID 811012) is methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate is CCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is MOTZUVLRSFMXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-3-7-21(10-15-20-14(11-25-15)16(22)24-2)17(23)19-13-6-4-5-12(8-13)9-18/h4-6,8,11H,3,7,10H2,1-2H3,(H,19,23).
What are the key properties of methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 811012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).