N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

C16H19BrN2O2S — CID 43059209

IUPACN-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O2S/c1-10(13-5-4-6-14(17)7-13)18-16(20)9-22-8-15-11(2)19-21-12(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,20)
InChIKeyCFKLOPSGGJVIQN-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.16
Rot. Bonds6

About N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 43059209) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID43059209
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O2S/c1-10(13-5-4-6-14(17)7-13)18-16(20)9-22-8-15-11(2)19-21-12(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,20)
InChIKeyCFKLOPSGGJVIQN-UHFFFAOYSA-N
XLogP4.16
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139654
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18143430
N-[1-(3-bromophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 43059207
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(3-methyl-2-phenylbutyl)acetamide
CID 86981270
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 61136408
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 78975778
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)acetamide
CID 43017658
N-[2-(dimethylamino)-2-phenylethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 84603506
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822176
1-(3-bromophenyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]ethanamine
CID 79145036
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)acetamide
CID 86985226

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (CID 43059209) is N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is Cc1noc(C)c1CSCC(=O)NC(C)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is CFKLOPSGGJVIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-10(13-5-4-6-14(17)7-13)18-16(20)9-22-8-15-11(2)19-21-12(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,20).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 383.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 43059209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).