N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine

C17H13F3N2O2S — CID 134602568

IUPACN-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine
SMILESCOc1ccc(CN(Sc2c(F)cc(F)cc2F)c2ccon2)cc1
InChIInChI=1S/C17H13F3N2O2S/c1-23-13-4-2-11(3-5-13)10-22(16-6-7-24-21-16)25-17-14(19)8-12(18)9-15(17)20/h2-9H,10H2,1H3
InChIKeyAJSZHAZBYGJFIJ-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.81
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine

N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine (PubChem CID 134602568) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine
PubChem CID134602568
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine
SMILESCOc1ccc(CN(Sc2c(F)cc(F)cc2F)c2ccon2)cc1
InChIInChI=1S/C17H13F3N2O2S/c1-23-13-4-2-11(3-5-13)10-22(16-6-7-24-21-16)25-17-14(19)8-12(18)9-15(17)20/h2-9H,10H2,1H3
InChIKeyAJSZHAZBYGJFIJ-UHFFFAOYSA-N
XLogP4.81
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237
N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 125498806
ethane;1-(5-fluoro-4-formyl-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 145336973
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-7-sulfonamide
CID 137036887
N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine
CID 82671591
1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497848
6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine
CID 176695054
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 139548865
N-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)methanamine
CID 56870547
1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 129276842

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine (CID 134602568) is N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine is COc1ccc(CN(Sc2c(F)cc(F)cc2F)c2ccon2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine?
The InChIKey is AJSZHAZBYGJFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-23-13-4-2-11(3-5-13)10-22(16-6-7-24-21-16)25-17-14(19)8-12(18)9-15(17)20/h2-9H,10H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine?
N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine has a molecular weight of 366.36 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-(2,4,6-trifluorophenyl)sulfanyl-1,2-oxazol-3-amine is sourced from PubChem (CID 134602568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).