(2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid

C16H17N3O3S — CID 122116408

IUPAC(2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnc(-c2ccncc2)s1
InChIInChI=1S/C16H17N3O3S/c1-10-12(16(21)22)3-2-8-19(10)15(20)13-9-18-14(23-13)11-4-6-17-7-5-11/h4-7,9-10,12H,2-3,8H2,1H3,(H,21,22)/t10-,12-/m1/s1
InChIKeyQDCCCTGPHJOSQD-ZYHUDNBSSA-N
MW331.40 g/mol
LogP2.53
Rot. Bonds3

About (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122116408) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID122116408
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnc(-c2ccncc2)s1
InChIInChI=1S/C16H17N3O3S/c1-10-12(16(21)22)3-2-8-19(10)15(20)13-9-18-14(23-13)11-4-6-17-7-5-11/h4-7,9-10,12H,2-3,8H2,1H3,(H,21,22)/t10-,12-/m1/s1
InChIKeyQDCCCTGPHJOSQD-ZYHUDNBSSA-N
XLogP2.53
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120569349
[2-(aminomethyl)pyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 119631252
(2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122116782
[(2R,3R)-2-methyl-3-morpholin-4-ylpyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 126813650
1-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355418
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 125135338
(2-phenyl-1,3-thiazol-5-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51949242
(2R,3R)-1-(3-hydroxypyridine-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116626
3-amino-N-[[1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120578002
(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952162
(2R,3R)-2-methyl-1-(1-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122115093
(2-phenyl-1,3-thiazol-5-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 94773926

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid (CID 122116408) is (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnc(-c2ccncc2)s1.
What is the InChIKey of (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is QDCCCTGPHJOSQD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-12(16(21)22)3-2-8-19(10)15(20)13-9-18-14(23-13)11-4-6-17-7-5-11/h4-7,9-10,12H,2-3,8H2,1H3,(H,21,22)/t10-,12-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 331.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122116408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).