1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone

C13H14N2O2S — CID 106921672

IUPAC1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1N
InChIInChI=1S/C13H14N2O2S/c1-7-9(3)17-13(15-7)18-10-4-5-11(8(2)16)12(14)6-10/h4-6H,14H2,1-3H3
InChIKeyNXCUBMJNCSNDHF-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.23
Rot. Bonds3

About 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone

1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone (PubChem CID 106921672) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
PubChem CID106921672
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1N
InChIInChI=1S/C13H14N2O2S/c1-7-9(3)17-13(15-7)18-10-4-5-11(8(2)16)12(14)6-10/h4-6H,14H2,1-3H3
InChIKeyNXCUBMJNCSNDHF-UHFFFAOYSA-N
XLogP3.23
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 55518565
5-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1H-indole-2,3-dione
CID 106923030
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-1H-indole-2,3-dione
CID 106923055
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzamide
CID 106924176
N-(4-acetylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9423173
N-(3-acetylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9422628
N-(4-{[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl}phenyl)acetamide
CID 9457421
1-[4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 24240120
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 24656796
N-[4-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 78837118
1-[2-Amino-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106921362
1-[2-Amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106921477

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone (CID 106921672) is 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone is CC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1N.
What is the InChIKey of 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The InChIKey is NXCUBMJNCSNDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-9(3)17-13(15-7)18-10-4-5-11(8(2)16)12(14)6-10/h4-6H,14H2,1-3H3.
What are the key properties of 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone has a molecular weight of 262.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 106921672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).