2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone

C27H25F5N6O5S2 — CID 162554746

IUPAC2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone
SMILESCc1ncc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)CNCc4ccc(OC(F)F)cc4)C3)nc2n1
InChIInChI=1S/C27H25F5N6O5S2/c1-16-34-14-23-24(35-16)36-26(44-23)37-10-11-38(45(40,41)20-8-6-19(7-9-20)43-27(30,31)32)21(15-37)22(39)13-33-12-17-2-4-18(5-3-17)42-25(28)29/h2-9,14,21,25,33H,10-13,15H2,1H3/t21-/m1/s1
InChIKeyKUUQFJPZIZOODM-OAQYLSRUSA-N
MW672.66 g/mol
LogP4.13
Rot. Bonds11

About 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone

2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone (PubChem CID 162554746) has the molecular formula C27H25F5N6O5S2 and a molecular weight of 672.66 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone
PubChem CID162554746
Molecular FormulaC27H25F5N6O5S2
Molecular Weight672.66 g/mol
Exact Mass672.12
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone
SMILESCc1ncc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)CNCc4ccc(OC(F)F)cc4)C3)nc2n1
InChIInChI=1S/C27H25F5N6O5S2/c1-16-34-14-23-24(35-16)36-26(44-23)37-10-11-38(45(40,41)20-8-6-19(7-9-20)43-27(30,31)32)21(15-37)22(39)13-33-12-17-2-4-18(5-3-17)42-25(28)29/h2-9,14,21,25,33H,10-13,15H2,1H3/t21-/m1/s1
InChIKeyKUUQFJPZIZOODM-OAQYLSRUSA-N
XLogP4.13
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.66
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone with MolForge

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Related Compounds

(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-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)-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
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-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-(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)-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-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)-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-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)-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 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone (CID 162554746) is 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone is Cc1ncc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)CNCc4ccc(OC(F)F)cc4)C3)nc2n1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone?
The InChIKey is KUUQFJPZIZOODM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H25F5N6O5S2/c1-16-34-14-23-24(35-16)36-26(44-23)37-10-11-38(45(40,41)20-8-6-19(7-9-20)43-27(30,31)32)21(15-37)22(39)13-33-12-17-2-4-18(5-3-17)42-25(28)29/h2-9,14,21,25,33H,10-13,15H2,1H3/t21-/m1/s1.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone?
2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone has a molecular weight of 672.66 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methylamino]-1-[(2R)-4-(5-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]ethanone is sourced from PubChem (CID 162554746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).