N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide

C20H15ClFN3O4 — CID 42156624

IUPACN-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESCN(Cc1nc2ccccc2o1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIInChI=1S/C20H15ClFN3O4/c1-25(10-19-23-15-4-2-3-5-18(15)28-19)20(26)16-9-13(29-24-16)11-27-17-7-6-12(22)8-14(17)21/h2-9H,10-11H2,1H3
InChIKeyUYCTVFHZDJAZAG-UHFFFAOYSA-N
MW415.81 g/mol
LogP4.46
Rot. Bonds6

About N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide

N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 42156624) has the molecular formula C20H15ClFN3O4 and a molecular weight of 415.81 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID42156624
Molecular FormulaC20H15ClFN3O4
Molecular Weight415.81 g/mol
Exact Mass415.07
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESCN(Cc1nc2ccccc2o1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIInChI=1S/C20H15ClFN3O4/c1-25(10-19-23-15-4-2-3-5-18(15)28-19)20(26)16-9-13(29-24-16)11-27-17-7-6-12(22)8-14(17)21/h2-9H,10-11H2,1H3
InChIKeyUYCTVFHZDJAZAG-UHFFFAOYSA-N
XLogP4.46
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]isoxazole-3-carboxamide
CID 16191720
5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-isoxazolecarboxamide
CID 24791851
2-[(2-chloro-4-fluorophenoxy)methyl]-N-(3-isoxazolylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 42378648
5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-isoxazolecarboxamide
CID 29210947
2-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(3-isoxazolyl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 45208976
N-(1,3-benzoxazol-2-ylmethyl)-5-[(3-methoxyphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide
CID 56705738
N-(1,3-benzoxazol-2-ylmethyl)-5-[(2,6-difluorophenoxy)methyl]-N-methyl-3-isoxazolecarboxamide
CID 56716589
1-[4-(1,3-Benzoxazol-2-yl)piperidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone
CID 8247292
2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 25291765
2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 25291769
2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1,3-oxazole-4-carboxamide
CID 26398792
2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3-ethyl-5-isoxazolyl)methyl]-1,3-oxazole-4-carboxamide
CID 42464561

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide (CID 42156624) is N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide is CN(Cc1nc2ccccc2o1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is UYCTVFHZDJAZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O4/c1-25(10-19-23-15-4-2-3-5-18(15)28-19)20(26)16-9-13(29-24-16)11-27-17-7-6-12(22)8-14(17)21/h2-9H,10-11H2,1H3.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 415.81 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42156624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).