N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine

C26H25FN2O6S — CID 18827066

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCc3ccc(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C26H25FN2O6S/c1-32-20-9-5-18(6-10-20)24-29-26(36(30,31)21-11-7-19(27)8-12-21)25(35-24)28-15-14-17-4-13-22(33-2)23(16-17)34-3/h4-13,16,28H,14-15H2,1-3H3
InChIKeyNFKZZDOOPAAXFJ-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.99
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine (PubChem CID 18827066) has the molecular formula C26H25FN2O6S and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
PubChem CID18827066
Molecular FormulaC26H25FN2O6S
Molecular Weight512.56 g/mol
Exact Mass512.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCc3ccc(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C26H25FN2O6S/c1-32-20-9-5-18(6-10-20)24-29-26(36(30,31)21-11-7-19(27)8-12-21)25(35-24)28-15-14-17-4-13-22(33-2)23(16-17)34-3/h4-13,16,28H,14-15H2,1-3H3
InChIKeyNFKZZDOOPAAXFJ-UHFFFAOYSA-N
XLogP4.99
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
CID 18825159
4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
CID 18825366
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
CID 16649775
4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazol-5-amine
CID 18827053
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
CID 18825354
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propoxyphenyl)-1,3-oxazol-5-amine
CID 16649947
N-benzyl-2-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890238
2-(4-ethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18826141
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
CID 16650166
4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine
CID 18827056
N-butyl-2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine
CID 18824708
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18825407

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine (CID 18827066) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine is COc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCc3ccc(OC)c(OC)c3)o2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine?
The InChIKey is NFKZZDOOPAAXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O6S/c1-32-20-9-5-18(6-10-20)24-29-26(36(30,31)21-11-7-19(27)8-12-21)25(35-24)28-15-14-17-4-13-22(33-2)23(16-17)34-3/h4-13,16,28H,14-15H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine has a molecular weight of 512.56 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 18827066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).