[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate

C20H25N3O3S2 — CID 8950438

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C20H25N3O3S2/c1-12-17(13(2)23(4)22-12)21-18(24)14(3)26-19(25)15-6-8-16(9-7-15)20-27-10-5-11-28-20/h6-9,14,20H,5,10-11H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyJCEYTCJBSJQEJC-AWEZNQCLSA-N
MW419.57 g/mol
LogP4.09
Rot. Bonds5

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8950438) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate
PubChem CID8950438
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C20H25N3O3S2/c1-12-17(13(2)23(4)22-12)21-18(24)14(3)26-19(25)15-6-8-16(9-7-15)20-27-10-5-11-28-20/h6-9,14,20H,5,10-11H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyJCEYTCJBSJQEJC-AWEZNQCLSA-N
XLogP4.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8949457
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8649207
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 9002906
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55568055
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-difluorobenzoate
CID 8653449
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate
CID 8742183
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8950145
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8653352
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8849577
[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8595549
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate (CID 8950438) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is JCEYTCJBSJQEJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-12-17(13(2)23(4)22-12)21-18(24)14(3)26-19(25)15-6-8-16(9-7-15)20-27-10-5-11-28-20/h6-9,14,20H,5,10-11H2,1-4H3,(H,21,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 419.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8950438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).