(2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide

C21H27N3O3S — CID 88530807

IUPAC(2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCCc1sc(NC(=O)[C@@H]2C[C@@H](O)CN2C2CCOCC2)nc1-c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-2-18-19(14-6-4-3-5-7-14)22-21(28-18)23-20(26)17-12-16(25)13-24(17)15-8-10-27-11-9-15/h3-7,15-17,25H,2,8-13H2,1H3,(H,22,23,26)/t16-,17+/m1/s1
InChIKeyAIZKWMUBCSSYOQ-SJORKVTESA-N
MW401.53 g/mol
LogP2.93
Rot. Bonds5

About (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 88530807) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID88530807
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESCCc1sc(NC(=O)[C@@H]2C[C@@H](O)CN2C2CCOCC2)nc1-c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-2-18-19(14-6-4-3-5-7-14)22-21(28-18)23-20(26)17-12-16(25)13-24(17)15-8-10-27-11-9-15/h3-7,15-17,25H,2,8-13H2,1H3,(H,22,23,26)/t16-,17+/m1/s1
InChIKeyAIZKWMUBCSSYOQ-SJORKVTESA-N
XLogP2.93
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 88530807) is (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide is CCc1sc(NC(=O)[C@@H]2C[C@@H](O)CN2C2CCOCC2)nc1-c1ccccc1.
What is the InChIKey of (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is AIZKWMUBCSSYOQ-SJORKVTESA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-2-18-19(14-6-4-3-5-7-14)22-21(28-18)23-20(26)17-12-16(25)13-24(17)15-8-10-27-11-9-15/h3-7,15-17,25H,2,8-13H2,1H3,(H,22,23,26)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88530807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).