(2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid

C13H13F3N4O2S2 — CID 97205655

IUPAC(2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccsc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H13F3N4O2S2/c14-13(15,16)11-17-18-12(24-11)20-4-2-19(3-5-20)9(10(21)22)8-1-6-23-7-8/h1,6-7,9H,2-5H2,(H,21,22)/t9-/m0/s1
InChIKeyLIPICXBVOLDXHZ-VIFPVBQESA-N
MW378.40 g/mol
LogP2.57
Rot. Bonds4

About (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid

(2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid (PubChem CID 97205655) has the molecular formula C13H13F3N4O2S2 and a molecular weight of 378.40 g/mol. Its IUPAC name is (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid
PubChem CID97205655
Molecular FormulaC13H13F3N4O2S2
Molecular Weight378.40 g/mol
Exact Mass378.04
IUPAC Name(2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccsc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H13F3N4O2S2/c14-13(15,16)11-17-18-12(24-11)20-4-2-19(3-5-20)9(10(21)22)8-1-6-23-7-8/h1,6-7,9H,2-5H2,(H,21,22)/t9-/m0/s1
InChIKeyLIPICXBVOLDXHZ-VIFPVBQESA-N
XLogP2.57
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid
CID 97186656
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid
CID 136555489
2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 167743043
2-(4-methoxycarbonylpiperidin-1-yl)-2-thiophen-3-ylacetic acid
CID 84749119
(2R)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 164642362
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
CID 58576548
(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 166222970
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3,4-diol
CID 106673354
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 138003611
2-(4-pyridin-3-yloxypiperidin-1-yl)-2-thiophen-3-ylacetic acid
CID 72905100
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 72919090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid (CID 97205655) is (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid is O=C(O)[C@H](c1ccsc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is LIPICXBVOLDXHZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13F3N4O2S2/c14-13(15,16)11-17-18-12(24-11)20-4-2-19(3-5-20)9(10(21)22)8-1-6-23-7-8/h1,6-7,9H,2-5H2,(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid?
(2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 378.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 97205655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).