(2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C20H18F3N5O6S2 — CID 136611197

IUPAC(2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2nc3nc(C4CC4)[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5O6S2/c21-20(22,23)34-11-3-5-12(6-4-11)36(32,33)28-8-7-27(9-13(28)18(30)31)19-26-16-14(35-19)17(29)25-15(24-16)10-1-2-10/h3-6,10,13H,1-2,7-9H2,(H,30,31)(H,24,25,29)/t13-/m1/s1
InChIKeyNHVQRCMQMZIJDP-CYBMUJFWSA-N
MW545.52 g/mol
LogP2.12
Rot. Bonds6

About (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

(2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 136611197) has the molecular formula C20H18F3N5O6S2 and a molecular weight of 545.52 g/mol. Its IUPAC name is (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID136611197
Molecular FormulaC20H18F3N5O6S2
Molecular Weight545.52 g/mol
Exact Mass545.07
IUPAC Name(2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2nc3nc(C4CC4)[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5O6S2/c21-20(22,23)34-11-3-5-12(6-4-11)36(32,33)28-8-7-27(9-13(28)18(30)31)19-26-16-14(35-19)17(29)25-15(24-16)10-1-2-10/h3-6,10,13H,1-2,7-9H2,(H,30,31)(H,24,25,29)/t13-/m1/s1
InChIKeyNHVQRCMQMZIJDP-CYBMUJFWSA-N
XLogP2.12
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 136611197) is (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is O=C(O)[C@H]1CN(c2nc3nc(C4CC4)[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is NHVQRCMQMZIJDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F3N5O6S2/c21-20(22,23)34-11-3-5-12(6-4-11)36(32,33)28-8-7-27(9-13(28)18(30)31)19-26-16-14(35-19)17(29)25-15(24-16)10-1-2-10/h3-6,10,13H,1-2,7-9H2,(H,30,31)(H,24,25,29)/t13-/m1/s1.
What are the key properties of (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
(2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 545.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 136611197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).