(2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide

C18H15BrN2O2S — CID 27373770

IUPAC(2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide
SMILESC[C@H](Sc1ncc(-c2cccc(Br)c2)o1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H15BrN2O2S/c1-12(17(22)21-15-8-3-2-4-9-15)24-18-20-11-16(23-18)13-6-5-7-14(19)10-13/h2-12H,1H3,(H,21,22)/t12-/m0/s1
InChIKeyIMZXEUOFIIPMAX-LBPRGKRZSA-N
MW403.30 g/mol
LogP5.22
Rot. Bonds5

About (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide

(2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 27373770) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide
PubChem CID27373770
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name(2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide
SMILESC[C@H](Sc1ncc(-c2cccc(Br)c2)o1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H15BrN2O2S/c1-12(17(22)21-15-8-3-2-4-9-15)24-18-20-11-16(23-18)13-6-5-7-14(19)10-13/h2-12H,1H3,(H,21,22)/t12-/m0/s1
InChIKeyIMZXEUOFIIPMAX-LBPRGKRZSA-N
XLogP5.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 18281191
(2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 41260176
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 55495534
2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50775606
N-(3-bromophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685473
2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 50775533
(2R)-N-(3-bromophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 8556634
5-(3-bromophenyl)-2-propan-2-yl-1,3-oxazole
CID 71734450
N-(4-bromophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 4675025
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylacetamide
CID 50773556
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
CID 1095209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide (CID 27373770) is (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide is C[C@H](Sc1ncc(-c2cccc(Br)c2)o1)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is IMZXEUOFIIPMAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c1-12(17(22)21-15-8-3-2-4-9-15)24-18-20-11-16(23-18)13-6-5-7-14(19)10-13/h2-12H,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide?
(2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 403.30 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 27373770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).