(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

C26H21F7N6O5S2 — CID 87388660

IUPAC(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
SMILESO=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H21F7N6O5S2/c27-23(28)43-15-3-1-14(2-4-15)11-34-21(40)18-13-38(25-37-20-19(45-25)12-35-22(36-20)26(31,32)33)9-10-39(18)46(41,42)17-7-5-16(6-8-17)44-24(29)30/h1-8,12,18,23-24H,9-11,13H2,(H,34,40)/t18-/m1/s1
InChIKeyWSVUNUZUMXCWQU-GOSISDBHSA-N
MW694.61 g/mol
LogP4.50
Rot. Bonds10

About (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

(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 (PubChem CID 87388660) has the molecular formula C26H21F7N6O5S2 and a molecular weight of 694.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87388660
Molecular FormulaC26H21F7N6O5S2
Molecular Weight694.61 g/mol
Exact Mass694.09
IUPAC Name(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
SMILESO=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H21F7N6O5S2/c27-23(28)43-15-3-1-14(2-4-15)11-34-21(40)18-13-38(25-37-20-19(45-25)12-35-22(36-20)26(31,32)33)9-10-39(18)46(41,42)17-7-5-16(6-8-17)44-24(29)30/h1-8,12,18,23-24H,9-11,13H2,(H,34,40)/t18-/m1/s1
InChIKeyWSVUNUZUMXCWQU-GOSISDBHSA-N
XLogP4.50
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(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-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-1-[4-(difluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410932
(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)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
CID 87388383
(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)-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)-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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is WSVUNUZUMXCWQU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H21F7N6O5S2/c27-23(28)43-15-3-1-14(2-4-15)11-34-21(40)18-13-38(25-37-20-19(45-25)12-35-22(36-20)26(31,32)33)9-10-39(18)46(41,42)17-7-5-16(6-8-17)44-24(29)30/h1-8,12,18,23-24H,9-11,13H2,(H,34,40)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 694.61 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87388660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).