(2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid

C14H20N2O3S — CID 122116782

IUPAC(2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)c1ncc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)s1
InChIInChI=1S/C14H20N2O3S/c1-8(2)12-15-7-11(20-12)13(17)16-6-4-5-10(9(16)3)14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyUJSMKEVOIBXTAV-UWVGGRQHSA-N
MW296.39 g/mol
LogP2.59
Rot. Bonds3

About (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122116782) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID122116782
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)c1ncc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)s1
InChIInChI=1S/C14H20N2O3S/c1-8(2)12-15-7-11(20-12)13(17)16-6-4-5-10(9(16)3)14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyUJSMKEVOIBXTAV-UWVGGRQHSA-N
XLogP2.59
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid (CID 122116782) is (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid is CC(C)c1ncc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)s1.
What is the InChIKey of (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is UJSMKEVOIBXTAV-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-8(2)12-15-7-11(20-12)13(17)16-6-4-5-10(9(16)3)14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122116782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).