2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide

C16H15ClFN3O4 — CID 95202945

IUPAC2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(N[C@H]1CCCNC1=O)c1coc(COc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H15ClFN3O4/c17-10-6-9(18)3-4-13(10)24-8-14-20-12(7-25-14)16(23)21-11-2-1-5-19-15(11)22/h3-4,6-7,11H,1-2,5,8H2,(H,19,22)(H,21,23)/t11-/m0/s1
InChIKeyPHSLGNWZGFKVFE-NSHDSACASA-N
MW367.76 g/mol
LogP2.05
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide

2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 95202945) has the molecular formula C16H15ClFN3O4 and a molecular weight of 367.76 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID95202945
Molecular FormulaC16H15ClFN3O4
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(N[C@H]1CCCNC1=O)c1coc(COc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H15ClFN3O4/c17-10-6-9(18)3-4-13(10)24-8-14-20-12(7-25-14)16(23)21-11-2-1-5-19-15(11)22/h3-4,6-7,11H,1-2,5,8H2,(H,19,22)(H,21,23)/t11-/m0/s1
InChIKeyPHSLGNWZGFKVFE-NSHDSACASA-N
XLogP2.05
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-({2-[(2-Chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,2-oxazinane
CID 25368703
2-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(4-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide
CID 42098982
methyl N-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-beta-alaninate
CID 25372764
methyl N-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-L-valinate
CID 25373852
1-({2-[(2-Chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-methoxypiperidine
CID 25382747
2-[(3-fluorophenoxy)methyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide
CID 28822865
2-[(2-chloro-4-fluorophenoxy)methyl]-N-(2-methoxyethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 42214756
(1S*,4S*)-2-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane
CID 45174395
2-[(4-fluorophenoxy)methyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 45186097
N-(sec-butyl)-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide
CID 45186413
1-({2-[(2-Fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-(2-methoxyethyl)piperidine
CID 45219011
2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-(4-methylbenzyl)-1,3-oxazole-4-carboxamide
CID 56703946

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide (CID 95202945) is 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide is O=C(N[C@H]1CCCNC1=O)c1coc(COc2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is PHSLGNWZGFKVFE-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClFN3O4/c17-10-6-9(18)3-4-13(10)24-8-14-20-12(7-25-14)16(23)21-11-2-1-5-19-15(11)22/h3-4,6-7,11H,1-2,5,8H2,(H,19,22)(H,21,23)/t11-/m0/s1.
What are the key properties of 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide?
2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 367.76 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 95202945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).