2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

C16H17BrN2O2S — CID 50773539

IUPAC2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1ncc(-c2ccc(Br)cc2)o1)N1CCCCC1
InChIInChI=1S/C16H17BrN2O2S/c17-13-6-4-12(5-7-13)14-10-18-16(21-14)22-11-15(20)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9,11H2
InChIKeyFXRXYNJSQREIRE-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.21
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 50773539) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID50773539
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1ncc(-c2ccc(Br)cc2)o1)N1CCCCC1
InChIInChI=1S/C16H17BrN2O2S/c17-13-6-4-12(5-7-13)14-10-18-16(21-14)22-11-15(20)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9,11H2
InChIKeyFXRXYNJSQREIRE-UHFFFAOYSA-N
XLogP4.21
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 94073665
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylacetamide
CID 50773556
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 50773475
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 45283817
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 50773642
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 50773517
2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-cyclohexylacetamide
CID 50775705
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 15987644
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859932

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 50773539) is 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1ncc(-c2ccc(Br)cc2)o1)N1CCCCC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is FXRXYNJSQREIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c17-13-6-4-12(5-7-13)14-10-18-16(21-14)22-11-15(20)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9,11H2.
What are the key properties of 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 381.30 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 50773539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).