(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

C17H17N3O5S — CID 122115734

IUPAC(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H17N3O5S/c1-10-13(17(22)23)3-2-8-19(10)16(21)14-9-26-15(18-14)11-4-6-12(7-5-11)20(24)25/h4-7,9-10,13H,2-3,8H2,1H3,(H,22,23)/t10-,13-/m1/s1
InChIKeySFCLLBHXCUCVIH-ZWNOBZJWSA-N
MW375.41 g/mol
LogP3.04
Rot. Bonds4

About (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122115734) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122115734
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H17N3O5S/c1-10-13(17(22)23)3-2-8-19(10)16(21)14-9-26-15(18-14)11-4-6-12(7-5-11)20(24)25/h4-7,9-10,13H,2-3,8H2,1H3,(H,22,23)/t10-,13-/m1/s1
InChIKeySFCLLBHXCUCVIH-ZWNOBZJWSA-N
XLogP3.04
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119364879
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119436422
(2R,3R)-2-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116190
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119595181
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115499
[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119397277
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 71685067

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122115734) is (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is SFCLLBHXCUCVIH-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-10-13(17(22)23)3-2-8-19(10)16(21)14-9-26-15(18-14)11-4-6-12(7-5-11)20(24)25/h4-7,9-10,13H,2-3,8H2,1H3,(H,22,23)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 375.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).