N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide

C27H29NO3S — CID 163623957

IUPACN-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(OC3(c4ccc(C)cc4C)COC3)cc2)cc1
InChIInChI=1S/C27H29NO3S/c1-4-32-24-12-6-21(7-13-24)16-26(29)28-22-8-10-23(11-9-22)31-27(17-30-18-27)25-14-5-19(2)15-20(25)3/h5-15H,4,16-18H2,1-3H3,(H,28,29)
InChIKeyHQMXQOUCQWWBQN-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.90
Rot. Bonds8

About N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide

N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 163623957) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID163623957
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC NameN-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(OC3(c4ccc(C)cc4C)COC3)cc2)cc1
InChIInChI=1S/C27H29NO3S/c1-4-32-24-12-6-21(7-13-24)16-26(29)28-22-8-10-23(11-9-22)31-27(17-30-18-27)25-14-5-19(2)15-20(25)3/h5-15H,4,16-18H2,1-3H3,(H,28,29)
InChIKeyHQMXQOUCQWWBQN-UHFFFAOYSA-N
XLogP5.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196894
N-[4-[4-(3,4-difluorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 144946627
methyl 2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]-2-methylpropanoate
CID 145231777
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720308
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123763842
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321
4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981
N-[4-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145232101
tert-butyl N-[2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]propan-2-yl]carbamate
CID 145232207
2-(4-ethylsulfanylphenyl)-N-[4-[1-(1H-pyrazol-4-ylsulfanyl)cyclopropyl]phenyl]acetamide
CID 145231975
ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide
CID 145232252
N-(4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 110437429

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide (CID 163623957) is N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2ccc(OC3(c4ccc(C)cc4C)COC3)cc2)cc1.
What is the InChIKey of N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is HQMXQOUCQWWBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-4-32-24-12-6-21(7-13-24)16-26(29)28-22-8-10-23(11-9-22)31-27(17-30-18-27)25-14-5-19(2)15-20(25)3/h5-15H,4,16-18H2,1-3H3,(H,28,29).
What are the key properties of N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 447.60 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 163623957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).