5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C10H12F3N3O3S — CID 121485738

IUPAC5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(C(F)(F)F)sc1N1CCN[C@H](CO)C1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)9-15-6(8(18)19)7(20-9)16-2-1-14-5(3-16)4-17/h5,14,17H,1-4H2,(H,18,19)/t5-/m0/s1
InChIKeyAANBTWJJWDKPSM-YFKPBYRVSA-N
MW311.29 g/mol
LogP0.63
Rot. Bonds3

About 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 121485738) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID121485738
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(C(F)(F)F)sc1N1CCN[C@H](CO)C1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)9-15-6(8(18)19)7(20-9)16-2-1-14-5(3-16)4-17/h5,14,17H,1-4H2,(H,18,19)/t5-/m0/s1
InChIKeyAANBTWJJWDKPSM-YFKPBYRVSA-N
XLogP0.63
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

US10752598, Example 14
CID 126482862
US11390631, Example 406
CID 126482445
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-[(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-[[(3R)-oxan-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482790
5-(Oxan-3-ylamino)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482843
Ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461662
5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 135305181
5-[3-(Hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 135305182

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 121485738) is 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(C(F)(F)F)sc1N1CCN[C@H](CO)C1.
What is the InChIKey of 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is AANBTWJJWDKPSM-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c11-10(12,13)9-15-6(8(18)19)7(20-9)16-2-1-14-5(3-16)4-17/h5,14,17H,1-4H2,(H,18,19)/t5-/m0/s1.
What are the key properties of 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121485738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).