5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C10H11F3N2O3S — CID 126482790

IUPAC5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(C(F)(F)F)sc1N[C@@H]1CCCOC1
InChIInChI=1S/C10H11F3N2O3S/c11-10(12,13)9-15-6(8(16)17)7(19-9)14-5-2-1-3-18-4-5/h5,14H,1-4H2,(H,16,17)/t5-/m1/s1
InChIKeyPKZLMYNNWQTZNK-RXMQYKEDSA-N
MW296.27 g/mol
LogP2.45
Rot. Bonds3

About 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 126482790) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID126482790
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(C(F)(F)F)sc1N[C@@H]1CCCOC1
InChIInChI=1S/C10H11F3N2O3S/c11-10(12,13)9-15-6(8(16)17)7(19-9)14-5-2-1-3-18-4-5/h5,14H,1-4H2,(H,16,17)/t5-/m1/s1
InChIKeyPKZLMYNNWQTZNK-RXMQYKEDSA-N
XLogP2.45
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726179
Methyl 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726180
methyl 5-[(3R)-3-ethylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834413
5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121485738
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 122418608
5-(3-Methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 123918192
5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482316
5-[2-(Methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482318
5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482411
5-(Oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482843
Ethyl 5-(oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 135324244
ethyl 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 140768047

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 126482790) is 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(C(F)(F)F)sc1N[C@@H]1CCCOC1.
What is the InChIKey of 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PKZLMYNNWQTZNK-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c11-10(12,13)9-15-6(8(16)17)7(19-9)14-5-2-1-3-18-4-5/h5,14H,1-4H2,(H,16,17)/t5-/m1/s1.
What are the key properties of 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 126482790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).