3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide

C13H15BrN2O2S — CID 95063974

IUPAC3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1c(-c2ccc(Br)s2)noc1C
InChIInChI=1S/C13H15BrN2O2S/c1-4-7(2)15-13(17)11-8(3)18-16-12(11)9-5-6-10(14)19-9/h5-7H,4H2,1-3H3,(H,15,17)/t7-/m0/s1
InChIKeyAXLHAFFPDIXHOL-ZETCQYMHSA-N
MW343.25 g/mol
LogP4.00
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 95063974) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID95063974
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1c(-c2ccc(Br)s2)noc1C
InChIInChI=1S/C13H15BrN2O2S/c1-4-7(2)15-13(17)11-8(3)18-16-12(11)9-5-6-10(14)19-9/h5-7H,4H2,1-3H3,(H,15,17)/t7-/m0/s1
InChIKeyAXLHAFFPDIXHOL-ZETCQYMHSA-N
XLogP4.00
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 95063974) is 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is CC[C@H](C)NC(=O)c1c(-c2ccc(Br)s2)noc1C.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is AXLHAFFPDIXHOL-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-4-7(2)15-13(17)11-8(3)18-16-12(11)9-5-6-10(14)19-9/h5-7H,4H2,1-3H3,(H,15,17)/t7-/m0/s1.
What are the key properties of 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-[(2S)-butan-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 95063974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).