(2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C17H21N3O2S — CID 125153850

IUPAC(2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(Cc2sc(NC(=O)[C@@H]3C[C@@H](O)CN3)nc2C)cc1
InChIInChI=1S/C17H21N3O2S/c1-10-3-5-12(6-4-10)7-15-11(2)19-17(23-15)20-16(22)14-8-13(21)9-18-14/h3-6,13-14,18,21H,7-9H2,1-2H3,(H,19,20,22)/t13-,14+/m1/s1
InChIKeyWXOODQXLVJYROO-KGLIPLIRSA-N
MW331.44 g/mol
LogP2.01
Rot. Bonds4

About (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 125153850) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID125153850
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(Cc2sc(NC(=O)[C@@H]3C[C@@H](O)CN3)nc2C)cc1
InChIInChI=1S/C17H21N3O2S/c1-10-3-5-12(6-4-10)7-15-11(2)19-17(23-15)20-16(22)14-8-13(21)9-18-14/h3-6,13-14,18,21H,7-9H2,1-2H3,(H,19,20,22)/t13-,14+/m1/s1
InChIKeyWXOODQXLVJYROO-KGLIPLIRSA-N
XLogP2.01
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 125153850) is (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(Cc2sc(NC(=O)[C@@H]3C[C@@H](O)CN3)nc2C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is WXOODQXLVJYROO-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-10-3-5-12(6-4-10)7-15-11(2)19-17(23-15)20-16(22)14-8-13(21)9-18-14/h3-6,13-14,18,21H,7-9H2,1-2H3,(H,19,20,22)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 125153850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).