6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

C20H20N4O3S — CID 122113740

IUPAC6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C20H20N4O3S/c1-13-7-8-14(20(26)27)10-23(13)19(25)17-12-28-18(22-17)15-9-21-24(11-15)16-5-3-2-4-6-16/h2-6,9,11-14H,7-8,10H2,1H3,(H,26,27)
InChIKeyJCWXMZAWMBMMFM-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.32
Rot. Bonds4

About 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122113740) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122113740
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C20H20N4O3S/c1-13-7-8-14(20(26)27)10-23(13)19(25)17-12-28-18(22-17)15-9-21-24(11-15)16-5-3-2-4-6-16/h2-6,9,11-14H,7-8,10H2,1H3,(H,26,27)
InChIKeyJCWXMZAWMBMMFM-UHFFFAOYSA-N
XLogP3.32
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 125149679
4-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119215956
[3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 168858565
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119486756
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119541911
[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 168858604
N-cyclopentyl-N-ethyl-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858531
N-methyl-N-(oxan-4-yl)-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858509
2-(1-phenylpyrazol-4-yl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 176630308
(3R,6S)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-6-methylpiperidine-3-carboxamide
CID 95584881
6-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 122114200
2-(1-phenylpyrazol-4-yl)-N-(2-pyrrolidin-3-ylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119537526

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122113740) is 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is JCWXMZAWMBMMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-7-8-14(20(26)27)10-23(13)19(25)17-12-28-18(22-17)15-9-21-24(11-15)16-5-3-2-4-6-16/h2-6,9,11-14H,7-8,10H2,1H3,(H,26,27).
What are the key properties of 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).