(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid

C16H19N3O3S — CID 99639870

IUPAC(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)c(C)n1-c1nccs1
InChIInChI=1S/C16H19N3O3S/c1-10-9-12(11(2)19(10)16-17-6-8-23-16)14(20)18-7-4-3-5-13(18)15(21)22/h6,8-9,13H,3-5,7H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyCEWCDWHYRZQDAP-CYBMUJFWSA-N
MW333.41 g/mol
LogP2.63
Rot. Bonds3

About (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid

(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid (PubChem CID 99639870) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid
PubChem CID99639870
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)c(C)n1-c1nccs1
InChIInChI=1S/C16H19N3O3S/c1-10-9-12(11(2)19(10)16-17-6-8-23-16)14(20)18-7-4-3-5-13(18)15(21)22/h6,8-9,13H,3-5,7H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyCEWCDWHYRZQDAP-CYBMUJFWSA-N
XLogP2.63
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119436699
[2-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119633469
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
(4-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone;dihydrochloride
CID 119375646
(3-aminopiperidin-1-yl)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119380340
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 78896744
[1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78881427
(2S)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)piperidine-2-carboxylic acid
CID 129414629
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119486018
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355581
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 78864960

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid (CID 99639870) is (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid is Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)c(C)n1-c1nccs1.
What is the InChIKey of (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is CEWCDWHYRZQDAP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-9-12(11(2)19(10)16-17-6-8-23-16)14(20)18-7-4-3-5-13(18)15(21)22/h6,8-9,13H,3-5,7H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid?
(2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 99639870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).