N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide

C16H18FN3O3S — CID 47935438

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1noc(C)c1CNC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c1-10-14(11(2)23-20-10)7-18-15(21)8-24-9-16(22)19-13-5-3-12(17)4-6-13/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyNIBNMQOGWXZEMK-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.42
Rot. Bonds7

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 47935438) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID47935438
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1noc(C)c1CNC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c1-10-14(11(2)23-20-10)7-18-15(21)8-24-9-16(22)19-13-5-3-12(17)4-6-13/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyNIBNMQOGWXZEMK-UHFFFAOYSA-N
XLogP2.42
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 55870041
N-(3-acetamido-4-fluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 86920039
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 86986255
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 8635666
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 47022600
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
CID 86994815
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 37034593
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-2-methylbenzamide
CID 112702398
N-benzyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 38639105

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide (CID 47935438) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide is Cc1noc(C)c1CNC(=O)CSCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is NIBNMQOGWXZEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-10-14(11(2)23-20-10)7-18-15(21)8-24-9-16(22)19-13-5-3-12(17)4-6-13/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 351.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 47935438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).