[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate

C18H20N2O4S2 — CID 9002906

IUPAC[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
SMILESCc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc(C3SCCCS3)cc2)no1
InChIInChI=1S/C18H20N2O4S2/c1-11-10-15(20-24-11)19-16(21)12(2)23-17(22)13-4-6-14(7-5-13)18-25-8-3-9-26-18/h4-7,10,12,18H,3,8-9H2,1-2H3,(H,19,20,21)/t12-/m1/s1
InChIKeyNOHDYAOJGOOAKI-GFCCVEGCSA-N
MW392.50 g/mol
LogP4.04
Rot. Bonds5

About [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate (PubChem CID 9002906) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
PubChem CID9002906
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
SMILESCc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc(C3SCCCS3)cc2)no1
InChIInChI=1S/C18H20N2O4S2/c1-11-10-15(20-24-11)19-16(21)12(2)23-17(22)13-4-6-14(7-5-13)18-25-8-3-9-26-18/h4-7,10,12,18H,3,8-9H2,1-2H3,(H,19,20,21)/t12-/m1/s1
InChIKeyNOHDYAOJGOOAKI-GFCCVEGCSA-N
XLogP4.04
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851228
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 26012027
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483020
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8950438
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 17397368
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 41013626
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8544960
[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8595549
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679224
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 40674484
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959161
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382298

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate (CID 9002906) is [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate is Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc(C3SCCCS3)cc2)no1.
What is the InChIKey of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is NOHDYAOJGOOAKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-11-10-15(20-24-11)19-16(21)12(2)23-17(22)13-4-6-14(7-5-13)18-25-8-3-9-26-18/h4-7,10,12,18H,3,8-9H2,1-2H3,(H,19,20,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 392.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 9002906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).