[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C22H24N2O4S — CID 42975849

IUPAC[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C22H24N2O4S/c1-4-14(2)16-9-5-6-10-17(16)23-21(26)15(3)27-20(25)13-29-22-24-18-11-7-8-12-19(18)28-22/h5-12,14-15H,4,13H2,1-3H3,(H,23,26)
InChIKeyQGPGJAOAZQZIPF-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.00
Rot. Bonds8

About [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 42975849) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID42975849
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C22H24N2O4S/c1-4-14(2)16-9-5-6-10-17(16)23-21(26)15(3)27-20(25)13-29-22-24-18-11-7-8-12-19(18)28-22/h5-12,14-15H,4,13H2,1-3H3,(H,23,26)
InChIKeyQGPGJAOAZQZIPF-UHFFFAOYSA-N
XLogP5.00
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836140
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46791341
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794172
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550179
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8888120
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55422209
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836119
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836233

Frequently Asked Questions

What is the IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 42975849) is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is CCC(C)c1ccccc1NC(=O)C(C)OC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is QGPGJAOAZQZIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-14(2)16-9-5-6-10-17(16)23-21(26)15(3)27-20(25)13-29-22-24-18-11-7-8-12-19(18)28-22/h5-12,14-15H,4,13H2,1-3H3,(H,23,26).
What are the key properties of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 412.51 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 42975849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).