(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C17H20N4O4S — CID 119370522

IUPAC(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C17H20N4O4S/c1-8-9(2)19-20(4)15(22)12(8)14-18-10(3)13(26-14)16(23)21-7-5-6-11(21)17(24)25/h11H,5-7H2,1-4H3,(H,24,25)/t11-/m1/s1
InChIKeyPQODOLFPDWUGOA-LLVKDONJSA-N
MW376.44 g/mol
LogP1.52
Rot. Bonds3

About (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119370522) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119370522
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C17H20N4O4S/c1-8-9(2)19-20(4)15(22)12(8)14-18-10(3)13(26-14)16(23)21-7-5-6-11(21)17(24)25/h11H,5-7H2,1-4H3,(H,24,25)/t11-/m1/s1
InChIKeyPQODOLFPDWUGOA-LLVKDONJSA-N
XLogP1.52
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5,6-trimethyl-4-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 119650128
4-[5-[2-(aminomethyl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 119467700
4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 119379156
(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365970
N-cycloheptyl-N,4-dimethyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 48529253
2-cyclopropyl-2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 119213229
(2R)-1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371482
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
4-methyl-N-pyrrolidin-3-yl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 119451532
2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one
CID 166280305
4-methyl-N-pyrrolidin-3-yl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119451531
4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 139001623

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 119370522) is (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PQODOLFPDWUGOA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-8-9(2)19-20(4)15(22)12(8)14-18-10(3)13(26-14)16(23)21-7-5-6-11(21)17(24)25/h11H,5-7H2,1-4H3,(H,24,25)/t11-/m1/s1.
What are the key properties of (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119370522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).