[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate

C23H19ClN2O4 — CID 87364761

IUPAC[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
SMILESCOc1cccc(-c2cccc([C@@]3(c4ccc(Cl)cc4)COC(NOC=O)=N3)c2)c1
InChIInChI=1S/C23H19ClN2O4/c1-28-21-7-3-5-17(13-21)16-4-2-6-19(12-16)23(18-8-10-20(24)11-9-18)14-29-22(25-23)26-30-15-27/h2-13,15H,14H2,1H3,(H,25,26)/t23-/m0/s1
InChIKeyFZRUETLNUWEPIR-QHCPKHFHSA-N
MW422.87 g/mol
LogP4.32
Rot. Bonds6

About [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate

[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate (PubChem CID 87364761) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate.

Molecular Properties

Compound Name[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
PubChem CID87364761
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
SMILESCOc1cccc(-c2cccc([C@@]3(c4ccc(Cl)cc4)COC(NOC=O)=N3)c2)c1
InChIInChI=1S/C23H19ClN2O4/c1-28-21-7-3-5-17(13-21)16-4-2-6-19(12-16)23(18-8-10-20(24)11-9-18)14-29-22(25-23)26-30-15-27/h2-13,15H,14H2,1H3,(H,25,26)/t23-/m0/s1
InChIKeyFZRUETLNUWEPIR-QHCPKHFHSA-N
XLogP4.32
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(4-methoxyphenyl)-4-[3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87365849
[[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87365560
[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87366014
[[4-(3-methyl-4-propan-2-yloxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364987
[[4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364471
[[4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364675
[[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364784
[4-(4-methoxyphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]carbamic acid
CID 91239148
formic acid;4-(4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347084
4-[3-(3-chlorophenyl)phenyl]-4-(4-ethoxy-3-methylphenyl)-5H-1,3-oxazol-2-amine;4-(4-methoxy-3-methylphenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine
CID 161115031
4-[3-(3-methoxyphenyl)-4-methylphenyl]-4-phenyl-5H-1,3-oxazol-2-amine
CID 143850363
4-[4-(2-fluoroethoxy)phenyl]-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine;formic acid
CID 87365268

Frequently Asked Questions

What is the IUPAC name of [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate?
The IUPAC name of [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate (CID 87364761) is [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate.
What is the SMILES notation for [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate?
The canonical SMILES for [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate is COc1cccc(-c2cccc([C@@]3(c4ccc(Cl)cc4)COC(NOC=O)=N3)c2)c1.
What is the InChIKey of [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate?
The InChIKey is FZRUETLNUWEPIR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-28-21-7-3-5-17(13-21)16-4-2-6-19(12-16)23(18-8-10-20(24)11-9-18)14-29-22(25-23)26-30-15-27/h2-13,15H,14H2,1H3,(H,25,26)/t23-/m0/s1.
What are the key properties of [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate?
[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate has a molecular weight of 422.87 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate is sourced from PubChem (CID 87364761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).