(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid

C14H14F3N3O3S — CID 149432438

IUPAC(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc3ccc(C(F)(F)F)cc3s2)[C@H](CO)C1
InChIInChI=1S/C14H14F3N3O3S/c15-14(16,17)8-1-2-10-11(5-8)24-12(18-10)20-4-3-19(13(22)23)6-9(20)7-21/h1-2,5,9,21H,3-4,6-7H2,(H,22,23)/t9-/m0/s1
InChIKeyDBORCHNCBGIGTO-VIFPVBQESA-N
MW361.35 g/mol
LogP2.48
Rot. Bonds2

About (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid

(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 149432438) has the molecular formula C14H14F3N3O3S and a molecular weight of 361.35 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
PubChem CID149432438
Molecular FormulaC14H14F3N3O3S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC Name(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc3ccc(C(F)(F)F)cc3s2)[C@H](CO)C1
InChIInChI=1S/C14H14F3N3O3S/c15-14(16,17)8-1-2-10-11(5-8)24-12(18-10)20-4-3-19(13(22)23)6-9(20)7-21/h1-2,5,9,21H,3-4,6-7H2,(H,22,23)/t9-/m0/s1
InChIKeyDBORCHNCBGIGTO-VIFPVBQESA-N
XLogP2.48
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 71083452
1-piperidin-1-yl-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanone
CID 163319853
(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428547
[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate
CID 166704360
[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90609854
[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90610343
(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
CID 166704423
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
CID 133498164
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 59671573

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid (CID 149432438) is (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc3ccc(C(F)(F)F)cc3s2)[C@H](CO)C1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid?
The InChIKey is DBORCHNCBGIGTO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F3N3O3S/c15-14(16,17)8-1-2-10-11(5-8)24-12(18-10)20-4-3-19(13(22)23)6-9(20)7-21/h1-2,5,9,21H,3-4,6-7H2,(H,22,23)/t9-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid?
(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 149432438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).