[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C22H21N3O4S2 — CID 51617067

IUPAC[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)O[C@H](C)C(=O)NC(=O)Nc3ccccc3)cc2)cs1
InChIInChI=1S/C22H21N3O4S2/c1-14(20(26)25-22(28)24-17-6-4-3-5-7-17)29-21(27)16-8-10-19(11-9-16)31-13-18-12-30-15(2)23-18/h3-12,14H,13H2,1-2H3,(H2,24,25,26,28)/t14-/m1/s1
InChIKeyYPFKZCUVXOIQCH-CQSZACIVSA-N
MW455.56 g/mol
LogP4.64
Rot. Bonds7

About [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 51617067) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID51617067
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)O[C@H](C)C(=O)NC(=O)Nc3ccccc3)cc2)cs1
InChIInChI=1S/C22H21N3O4S2/c1-14(20(26)25-22(28)24-17-6-4-3-5-7-17)29-21(27)16-8-10-19(11-9-16)31-13-18-12-30-15(2)23-18/h3-12,14H,13H2,1-2H3,(H2,24,25,26,28)/t14-/m1/s1
InChIKeyYPFKZCUVXOIQCH-CQSZACIVSA-N
XLogP4.64
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042705
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46545403
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042712
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55516623
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042716
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43044511
[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112455
[2-(4-methylphenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 30344298
[2-(methylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 18149571
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46510701
N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 43042445

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 51617067) is [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccc(C(=O)O[C@H](C)C(=O)NC(=O)Nc3ccccc3)cc2)cs1.
What is the InChIKey of [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is YPFKZCUVXOIQCH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-14(20(26)25-22(28)24-17-6-4-3-5-7-17)29-21(27)16-8-10-19(11-9-16)31-13-18-12-30-15(2)23-18/h3-12,14H,13H2,1-2H3,(H2,24,25,26,28)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 455.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 51617067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).