(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

C19H24N4O3S — CID 139530817

IUPAC(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2)C(=O)N(C)C)cc1
InChIInChI=1S/C19H24N4O3S/c1-11-17(27-10-21-11)13-6-4-12(5-7-13)16(19(26)23(2)3)22-18(25)15-8-14(24)9-20-15/h4-7,10,14-16,20,24H,8-9H2,1-3H3,(H,22,25)/t14-,15+,16-/m1/s1
InChIKeyYRHYMUTYAGLWPV-OWCLPIDISA-N
MW388.49 g/mol
LogP1.09
Rot. Bonds5

About (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 139530817) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID139530817
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2)C(=O)N(C)C)cc1
InChIInChI=1S/C19H24N4O3S/c1-11-17(27-10-21-11)13-6-4-12(5-7-13)16(19(26)23(2)3)22-18(25)15-8-14(24)9-20-15/h4-7,10,14-16,20,24H,8-9H2,1-3H3,(H,22,25)/t14-,15+,16-/m1/s1
InChIKeyYRHYMUTYAGLWPV-OWCLPIDISA-N
XLogP1.09
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.09
H-Bond Donors ≤ 53
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
(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 170156064
4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 175840543
(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one
CID 158073307
(2S,4R)-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178004749
(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146502268
(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
tert-butyl N-[(2S)-1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]oxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170209681
tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate
CID 139530923
(2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170349708
(4R)-2-[(4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
CID 157089384
(2S)-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175942468

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 139530817) is (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2)C(=O)N(C)C)cc1.
What is the InChIKey of (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is YRHYMUTYAGLWPV-OWCLPIDISA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-11-17(27-10-21-11)13-6-4-12(5-7-13)16(19(26)23(2)3)22-18(25)15-8-14(24)9-20-15/h4-7,10,14-16,20,24H,8-9H2,1-3H3,(H,22,25)/t14-,15+,16-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 139530817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).