N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide

C26H25FN2O2S — CID 145232132

IUPACN-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(C(C)(C)c3nc4ccccc4o3)c(F)c2)cc1
InChIInChI=1S/C26H25FN2O2S/c1-4-32-19-12-9-17(10-13-19)15-24(30)28-18-11-14-20(21(27)16-18)26(2,3)25-29-22-7-5-6-8-23(22)31-25/h5-14,16H,4,15H2,1-3H3,(H,28,30)
InChIKeyZRLSOOPAJMXSOH-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.59
Rot. Bonds7

About N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide

N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 145232132) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID145232132
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC NameN-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(C(C)(C)c3nc4ccccc4o3)c(F)c2)cc1
InChIInChI=1S/C26H25FN2O2S/c1-4-32-19-12-9-17(10-13-19)15-24(30)28-18-11-14-20(21(27)16-18)26(2,3)25-29-22-7-5-6-8-23(22)31-25/h5-14,16H,4,15H2,1-3H3,(H,28,30)
InChIKeyZRLSOOPAJMXSOH-UHFFFAOYSA-N
XLogP6.59
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfanylphenyl)-N-[3-fluoro-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide
CID 145232045
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196889
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123763842
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838774
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240
2-(4-ethylsulfanylphenyl)-N-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]acetamide
CID 144539996
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106
2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]phenyl]acetamide
CID 145231841
N-(4-tert-butyl-3-fluorophenyl)-2-[4-(methoxymethyl)phenyl]acetamide
CID 175900031
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
methyl 2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]-2-methylpropanoate
CID 145231777

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide (CID 145232132) is N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2ccc(C(C)(C)c3nc4ccccc4o3)c(F)c2)cc1.
What is the InChIKey of N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is ZRLSOOPAJMXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c1-4-32-19-12-9-17(10-13-19)15-24(30)28-18-11-14-20(21(27)16-18)26(2,3)25-29-22-7-5-6-8-23(22)31-25/h5-14,16H,4,15H2,1-3H3,(H,28,30).
What are the key properties of N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 448.56 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 145232132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).