[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate

C21H21N3O4S — CID 40955639

IUPAC[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H21N3O4S/c1-14(28-20(27)16-9-5-6-10-17(16)22-11-12-25)19(26)24-21-23-18(13-29-21)15-7-3-2-4-8-15/h2-10,13-14,22,25H,11-12H2,1H3,(H,23,24,26)/t14-/m1/s1
InChIKeyPJIHTJRCMUTQOL-CQSZACIVSA-N
MW411.48 g/mol
LogP3.40
Rot. Bonds8

About [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate

[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 40955639) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
PubChem CID40955639
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H21N3O4S/c1-14(28-20(27)16-9-5-6-10-17(16)22-11-12-25)19(26)24-21-23-18(13-29-21)15-7-3-2-4-8-15/h2-10,13-14,22,25H,11-12H2,1H3,(H,23,24,26)/t14-/m1/s1
InChIKeyPJIHTJRCMUTQOL-CQSZACIVSA-N
XLogP3.40
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
CID 16796710
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2,3-dimethoxybenzoate
CID 2503288
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 4689295
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 7891821
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 3883762
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetamidobenzoate
CID 16520816
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7228998
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602871
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 3668963

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate (CID 40955639) is [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate is C[C@@H](OC(=O)c1ccccc1NCCO)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is PJIHTJRCMUTQOL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14(28-20(27)16-9-5-6-10-17(16)22-11-12-25)19(26)24-21-23-18(13-29-21)15-7-3-2-4-8-15/h2-10,13-14,22,25H,11-12H2,1H3,(H,23,24,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 411.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 40955639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).