(2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid

C13H15N5O3S — CID 124577058

IUPAC(2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
SMILESCc1nc(-c2ncn[nH]2)sc1C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H15N5O3S/c1-7-9(22-11(16-7)10-14-6-15-17-10)12(19)18-5-3-2-4-8(18)13(20)21/h6,8H,2-5H2,1H3,(H,20,21)(H,14,15,17)/t8-/m0/s1
InChIKeyYQXLSMUSTAGJEH-QMMMGPOBSA-N
MW321.36 g/mol
LogP1.32
Rot. Bonds3

About (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid

(2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid (PubChem CID 124577058) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
PubChem CID124577058
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name(2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
SMILESCc1nc(-c2ncn[nH]2)sc1C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H15N5O3S/c1-7-9(22-11(16-7)10-14-6-15-17-10)12(19)18-5-3-2-4-8(18)13(20)21/h6,8H,2-5H2,1H3,(H,20,21)(H,14,15,17)/t8-/m0/s1
InChIKeyYQXLSMUSTAGJEH-QMMMGPOBSA-N
XLogP1.32
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

[2-(1-methylpyrrolidin-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methanone
CID 56802649
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
CID 99639718
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119176258
(2S)-1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365970
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
[4-(4-methylpyrazol-1-yl)piperidin-1-yl]-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-yl]methanone
CID 75463651
1-(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119137755
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
(2R)-1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371482

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid (CID 124577058) is (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid is Cc1nc(-c2ncn[nH]2)sc1C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is YQXLSMUSTAGJEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-7-9(22-11(16-7)10-14-6-15-17-10)12(19)18-5-3-2-4-8(18)13(20)21/h6,8H,2-5H2,1H3,(H,20,21)(H,14,15,17)/t8-/m0/s1.
What are the key properties of (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid?
(2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 124577058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).