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

C14H14N4O3S — CID 119173881

IUPAC(3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cnc(-c3ncccn3)s2)C1
InChIInChI=1S/C14H14N4O3S/c19-13(18-6-1-3-9(8-18)14(20)21)10-7-17-12(22-10)11-15-4-2-5-16-11/h2,4-5,7,9H,1,3,6,8H2,(H,20,21)/t9-/m0/s1
InChIKeyRVRFYNFQGCFEDG-VIFPVBQESA-N
MW318.36 g/mol
LogP1.54
Rot. Bonds3

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

(3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 119173881) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID119173881
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name(3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cnc(-c3ncccn3)s2)C1
InChIInChI=1S/C14H14N4O3S/c19-13(18-6-1-3-9(8-18)14(20)21)10-7-17-12(22-10)11-15-4-2-5-16-11/h2,4-5,7,9H,1,3,6,8H2,(H,20,21)/t9-/m0/s1
InChIKeyRVRFYNFQGCFEDG-VIFPVBQESA-N
XLogP1.54
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258799
(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950574
Ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
CID 55813422
Ethyl 1-[2-[methyl-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]acetyl]piperidine-3-carboxylate
CID 56374422
3-Cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 71915559
(3S)-3-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 97084937
(3R)-3-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 97084938
[4-Ethyl-4-(hydroxymethyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 109908369
[2-(Hydroxymethyl)-3-methylpiperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 109994255
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 110123709
N-(2-hydroxy-2,5-dimethylhexyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 111485263
N-(5-hydroxy-4,4-dimethylpentyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 112358204

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid (CID 119173881) is (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cnc(-c3ncccn3)s2)C1.
What is the InChIKey of (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is RVRFYNFQGCFEDG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-13(18-6-1-3-9(8-18)14(20)21)10-7-17-12(22-10)11-15-4-2-5-16-11/h2,4-5,7,9H,1,3,6,8H2,(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119173881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).