(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C14H16N4O3S — CID 119365970

IUPAC(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2)sc1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H16N4O3S/c1-8-11(13(19)18-5-3-4-10(18)14(20)21)22-12(16-8)9-6-15-17(2)7-9/h6-7,10H,3-5H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyZSCOBSYWRXZZSX-JTQLQIEISA-N
MW320.37 g/mol
LogP1.54
Rot. Bonds3

About (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365970) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119365970
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(-c2cnn(C)c2)sc1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H16N4O3S/c1-8-11(13(19)18-5-3-4-10(18)14(20)21)22-12(16-8)9-6-15-17(2)7-9/h6-7,10H,3-5H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyZSCOBSYWRXZZSX-JTQLQIEISA-N
XLogP1.54
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371551
[3-(methylamino)piperidin-1-yl]-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 119488915
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370974
1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]ethanone
CID 61059598
(2S)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124688096
6-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175351
(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370522
(2R)-1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371482
methyl 4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 78916354
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
(3S,4S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951451

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 119365970) is (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is Cc1nc(-c2cnn(C)c2)sc1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZSCOBSYWRXZZSX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-8-11(13(19)18-5-3-4-10(18)14(20)21)22-12(16-8)9-6-15-17(2)7-9/h6-7,10H,3-5H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).