[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

C19H23N3O3S2 — CID 7744178

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H23N3O3S2/c1-12(2)22-16(8-9-20-22)21-17(23)13(3)25-18(24)14-4-6-15(7-5-14)19-26-10-11-27-19/h4-9,12-13,19H,10-11H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyHTTMAXLFVHRUKV-ZDUSSCGKSA-N
MW405.55 g/mol
LogP4.13
Rot. Bonds6

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744178) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744178
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H23N3O3S2/c1-12(2)22-16(8-9-20-22)21-17(23)13(3)25-18(24)14-4-6-15(7-5-14)19-26-10-11-27-19/h4-9,12-13,19H,10-11H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyHTTMAXLFVHRUKV-ZDUSSCGKSA-N
XLogP4.13
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507281
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507283
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(acetamidomethyl)benzoate
CID 46819034
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfonylbenzoate
CID 7744572
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-phenoxybenzoate
CID 7838028
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851228
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744361
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679636
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915405
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3,4-diethoxybenzoate
CID 8708029

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744178) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is HTTMAXLFVHRUKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-12(2)22-16(8-9-20-22)21-17(23)13(3)25-18(24)14-4-6-15(7-5-14)19-26-10-11-27-19/h4-9,12-13,19H,10-11H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 405.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).