methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate

C17H19F2N3O5 — CID 4030458

IUPACmethyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2N3O5/c1-25-7-3-6-22(9-15-21-14(10-27-15)16(23)26-2)17(24)20-11-4-5-12(18)13(19)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,24)
InChIKeyPQBZJLAEOKXAHD-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.81
Rot. Bonds8

About methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 4030458) has the molecular formula C17H19F2N3O5 and a molecular weight of 383.35 g/mol. Its IUPAC name is methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID4030458
Molecular FormulaC17H19F2N3O5
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Namemethyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2N3O5/c1-25-7-3-6-22(9-15-21-14(10-27-15)16(23)26-2)17(24)20-11-4-5-12(18)13(19)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,24)
InChIKeyPQBZJLAEOKXAHD-UHFFFAOYSA-N
XLogP2.81
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 4013634
methyl 2-[[(4-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4004369
2-[[(3-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 3945915
ethyl 4-[[3-methoxypropyl-[[4-(3-methoxypropylcarbamoyl)-1,3-oxazol-2-yl]methyl]carbamoyl]amino]benzoate
CID 3624648
methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4995261
methyl 2-[[(4-ethylbenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4538081
methyl 2-[[furan-2-carbonyl(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5039854
methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 5109294
methyl 2-[[3-methoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5041718
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4672610
methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 811012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate (CID 4030458) is methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate is COCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is PQBZJLAEOKXAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O5/c1-25-7-3-6-22(9-15-21-14(10-27-15)16(23)26-2)17(24)20-11-4-5-12(18)13(19)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,24).
What are the key properties of methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 383.35 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 4030458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).