(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

C29H26F6N6O4S2 — CID 87388123

IUPAC(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
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3nc(CC4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H26F6N6O4S2/c30-28(31,32)19-5-9-21(10-6-19)47(43,44)41-12-11-40(27-39-25-23(46-27)15-36-24(38-25)13-17-1-2-17)16-22(41)26(42)37-14-18-3-7-20(8-4-18)45-29(33,34)35/h3-10,15,17,22H,1-2,11-14,16H2,(H,37,42)/t22-/m1/s1
InChIKeyHNNCNFRDUAKGMB-JOCHJYFZSA-N
MW700.69 g/mol
LogP5.15
Rot. Bonds9

About (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

(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 (PubChem CID 87388123) has the molecular formula C29H26F6N6O4S2 and a molecular weight of 700.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87388123
Molecular FormulaC29H26F6N6O4S2
Molecular Weight700.69 g/mol
Exact Mass700.14
IUPAC Name(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
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3nc(CC4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H26F6N6O4S2/c30-28(31,32)19-5-9-21(10-6-19)47(43,44)41-12-11-40(27-39-25-23(46-27)15-36-24(38-25)13-17-1-2-17)16-22(41)26(42)37-14-18-3-7-20(8-4-18)45-29(33,34)35/h3-10,15,17,22H,1-2,11-14,16H2,(H,37,42)/t22-/m1/s1
InChIKeyHNNCNFRDUAKGMB-JOCHJYFZSA-N
XLogP5.15
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.69
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(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-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-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-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)-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
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)-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
4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 71595762

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3nc(CC4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is HNNCNFRDUAKGMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H26F6N6O4S2/c30-28(31,32)19-5-9-21(10-6-19)47(43,44)41-12-11-40(27-39-25-23(46-27)15-36-24(38-25)13-17-1-2-17)16-22(41)26(42)37-14-18-3-7-20(8-4-18)45-29(33,34)35/h3-10,15,17,22H,1-2,11-14,16H2,(H,37,42)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 700.69 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87388123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).