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

C17H21N3O3S — CID 146502268

IUPAC(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@@H](O)CN1)c1ccc(-c2scnc2CO)cc1
InChIInChI=1S/C17H21N3O3S/c1-10(20-17(23)14-6-13(22)7-18-14)11-2-4-12(5-3-11)16-15(8-21)19-9-24-16/h2-5,9-10,13-14,18,21-22H,6-8H2,1H3,(H,20,23)/t10?,13-,14+/m1/s1
InChIKeyAOZCTEXGTBWWHL-ADSMYIAOSA-N
MW347.44 g/mol
LogP1.20
Rot. Bonds5

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

(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146502268) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID146502268
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@@H](O)CN1)c1ccc(-c2scnc2CO)cc1
InChIInChI=1S/C17H21N3O3S/c1-10(20-17(23)14-6-13(22)7-18-14)11-2-4-12(5-3-11)16-15(8-21)19-9-24-16/h2-5,9-10,13-14,18,21-22H,6-8H2,1H3,(H,20,23)/t10?,13-,14+/m1/s1
InChIKeyAOZCTEXGTBWWHL-ADSMYIAOSA-N
XLogP1.20
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126619720
(2S,4R)-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178004749
(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 170156064
N-[1-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702940
(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 139530817
4-hydroxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43699561
N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438638
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 169000409
(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one
CID 158073307
N-[1-(3,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702101
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171817186
4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 175840543

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146502268) is (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is CC(NC(=O)[C@@H]1C[C@@H](O)CN1)c1ccc(-c2scnc2CO)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is AOZCTEXGTBWWHL-ADSMYIAOSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(20-17(23)14-6-13(22)7-18-14)11-2-4-12(5-3-11)16-15(8-21)19-9-24-16/h2-5,9-10,13-14,18,21-22H,6-8H2,1H3,(H,20,23)/t10?,13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146502268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).