N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide

C22H29FN2O4S2 — CID 20860847

IUPACN-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCSC1CCCCC1
InChIInChI=1S/C22H29FN2O4S2/c1-16-20(25-22(29-16)18-10-5-6-11-19(18)23)14-31(27,28)15-21(26)24-12-7-13-30-17-8-3-2-4-9-17/h5-6,10-11,17H,2-4,7-9,12-15H2,1H3,(H,24,26)
InChIKeyXXZHRTMXBUIRHJ-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.28
Rot. Bonds10

About N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide

N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide (PubChem CID 20860847) has the molecular formula C22H29FN2O4S2 and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
PubChem CID20860847
Molecular FormulaC22H29FN2O4S2
Molecular Weight468.62 g/mol
Exact Mass468.16
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCSC1CCCCC1
InChIInChI=1S/C22H29FN2O4S2/c1-16-20(25-22(29-16)18-10-5-6-11-19(18)23)14-31(27,28)15-21(26)24-12-7-13-30-17-8-3-2-4-9-17/h5-6,10-11,17H,2-4,7-9,12-15H2,1H3,(H,24,26)
InChIKeyXXZHRTMXBUIRHJ-UHFFFAOYSA-N
XLogP4.28
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 20860841
2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 20860849
1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-pyrrolidin-1-ylpentan-2-one
CID 146950268
N-(3-cyclohexylsulfanylpropyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
CID 67376537
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propylsulfanylpropyl)acetamide
CID 20860680
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5307662
N-cyclopentyl-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860266
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 6625021
N-[2-[[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]ethyl]benzamide
CID 110354604
N-[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]-2-phenylacetamide
CID 110641249
N-(3-cyclohexylsulfanylpropyl)-2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662725
N-(4-bromo-2-fluorophenyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860796

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide (CID 20860847) is N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide is Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCSC1CCCCC1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The InChIKey is XXZHRTMXBUIRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4S2/c1-16-20(25-22(29-16)18-10-5-6-11-19(18)23)14-31(27,28)15-21(26)24-12-7-13-30-17-8-3-2-4-9-17/h5-6,10-11,17H,2-4,7-9,12-15H2,1H3,(H,24,26).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide has a molecular weight of 468.62 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide is sourced from PubChem (CID 20860847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).