N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C21H27N3O4S — CID 71219202

IUPACN-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1
InChIInChI=1S/C21H27N3O4S/c1-13-17(14(2)28-23-13)19(26)22-16(10-15-8-6-5-7-9-15)18(25)20(27)24-11-21(3,4)29-12-24/h5-9,16,18,25H,10-12H2,1-4H3,(H,22,26)/t16-,18-/m0/s1
InChIKeyIXJUFMPUEUSUFY-WMZOPIPTSA-N
MW417.53 g/mol
LogP2.30
Rot. Bonds6

About N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 71219202) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID71219202
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1
InChIInChI=1S/C21H27N3O4S/c1-13-17(14(2)28-23-13)19(26)22-16(10-15-8-6-5-7-9-15)18(25)20(27)24-11-21(3,4)29-12-24/h5-9,16,18,25H,10-12H2,1-4H3,(H,22,26)/t16-,18-/m0/s1
InChIKeyIXJUFMPUEUSUFY-WMZOPIPTSA-N
XLogP2.30
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 71219202) is N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1.
What is the InChIKey of N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is IXJUFMPUEUSUFY-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-13-17(14(2)28-23-13)19(26)22-16(10-15-8-6-5-7-9-15)18(25)20(27)24-11-21(3,4)29-12-24/h5-9,16,18,25H,10-12H2,1-4H3,(H,22,26)/t16-,18-/m0/s1.
What are the key properties of N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71219202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).