(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide

C18H21N3O3S — CID 110198272

IUPAC(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1sc(C)nc1C
InChIInChI=1S/C18H21N3O3S/c1-11-16(25-12(2)20-11)18(23)21-10-14(9-15(21)17(22)19-3)24-13-7-5-4-6-8-13/h4-8,14-15H,9-10H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyJISAFEFBHFZVDD-GJZGRUSLSA-N
MW359.45 g/mol
LogP2.17
Rot. Bonds4

About (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110198272) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110198272
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1sc(C)nc1C
InChIInChI=1S/C18H21N3O3S/c1-11-16(25-12(2)20-11)18(23)21-10-14(9-15(21)17(22)19-3)24-13-7-5-4-6-8-13/h4-8,14-15H,9-10H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyJISAFEFBHFZVDD-GJZGRUSLSA-N
XLogP2.17
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198486
(2S,4S)-N-methyl-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198273
(2S,4S)-N-methyl-1-(6-methylpyridine-3-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198263
(2S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198235
(2S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198242
(2R,4S)-1-N-[(4-methoxyphenyl)methyl]-2-N-methyl-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196892
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236
(2R,4S)-N-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenoxypyrrolidine-2-carboxamide
CID 110876508
(2S,4S)-N-methyl-1-(3-phenylpropanoyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198752
(2S,4S)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198771
(2S,4S)-1-(cyclopentanecarbonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198738
(2S,4S)-1-(cyclobutanecarbonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198721

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide (CID 110198272) is (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1sc(C)nc1C.
What is the InChIKey of (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is JISAFEFBHFZVDD-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11-16(25-12(2)20-11)18(23)21-10-14(9-15(21)17(22)19-3)24-13-7-5-4-6-8-13/h4-8,14-15H,9-10H2,1-3H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).