(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

C25H20F6N6O4S2 — CID 87388340

IUPAC(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3ncncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F6N6O4S2/c26-24(27,28)16-3-7-18(8-4-16)43(39,40)37-10-9-36(23-35-21-20(42-23)12-32-14-34-21)13-19(37)22(38)33-11-15-1-5-17(6-2-15)41-25(29,30)31/h1-8,12,14,19H,9-11,13H2,(H,33,38)/t19-/m1/s1
InChIKeyJSXDPUITHBTAJK-LJQANCHMSA-N
MW646.60 g/mol
LogP4.20
Rot. Bonds7

About (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 87388340) has the molecular formula C25H20F6N6O4S2 and a molecular weight of 646.60 g/mol. Its IUPAC name is (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID87388340
Molecular FormulaC25H20F6N6O4S2
Molecular Weight646.60 g/mol
Exact Mass646.09
IUPAC Name(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3ncncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F6N6O4S2/c26-24(27,28)16-3-7-18(8-4-16)43(39,40)37-10-9-36(23-35-21-20(42-23)12-32-14-34-21)13-19(37)22(38)33-11-15-1-5-17(6-2-15)41-25(29,30)31/h1-8,12,14,19H,9-11,13H2,(H,33,38)/t19-/m1/s1
InChIKeyJSXDPUITHBTAJK-LJQANCHMSA-N
XLogP4.20
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-4-[5-(2-hydroxypropan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388818
(2R)-4-[5-(cyclopropylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388123
(2R)-4-(5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388067
2-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxylic acid
CID 87388120
(2R)-4-(5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388524
N-methyl-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxamide
CID 87388407
(2R)-4-(5-cyclobutyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87389127
(2R)-1-(4-cyclopropylphenyl)sulfonyl-4-[5-(2-fluoropropan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 71043271
(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
CID 59703815
(2R)-4-(5-cyano-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67411035
(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
CID 87388660
(2R)-4-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388526

Frequently Asked Questions

What is the IUPAC name of (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide (CID 87388340) is (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3ncncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is JSXDPUITHBTAJK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20F6N6O4S2/c26-24(27,28)16-3-7-18(8-4-16)43(39,40)37-10-9-36(23-35-21-20(42-23)12-32-14-34-21)13-19(37)22(38)33-11-15-1-5-17(6-2-15)41-25(29,30)31/h1-8,12,14,19H,9-11,13H2,(H,33,38)/t19-/m1/s1.
What are the key properties of (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 646.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 87388340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).