N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide

C21H23F3N6O3S — CID 24830611

IUPACN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
SMILESCOCC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)Nc2nc3c(OC)ncnc3s2)CC1
InChIInChI=1S/C21H23F3N6O3S/c1-32-11-15(13-4-3-5-14(10-13)21(22,23)24)29-6-8-30(9-7-29)20(31)28-19-27-16-17(33-2)25-12-26-18(16)34-19/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,27,28,31)
InChIKeyOWLSDOMMEMGZSB-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.65
Rot. Bonds6

About N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide

N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide (PubChem CID 24830611) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
PubChem CID24830611
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
SMILESCOCC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)Nc2nc3c(OC)ncnc3s2)CC1
InChIInChI=1S/C21H23F3N6O3S/c1-32-11-15(13-4-3-5-14(10-13)21(22,23)24)29-6-8-30(9-7-29)20(31)28-19-27-16-17(33-2)25-12-26-18(16)34-19/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,27,28,31)
InChIKeyOWLSDOMMEMGZSB-UHFFFAOYSA-N
XLogP3.65
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide (CID 24830611) is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide is COCC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)Nc2nc3c(OC)ncnc3s2)CC1.
What is the InChIKey of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide?
The InChIKey is OWLSDOMMEMGZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c1-32-11-15(13-4-3-5-14(10-13)21(22,23)24)29-6-8-30(9-7-29)20(31)28-19-27-16-17(33-2)25-12-26-18(16)34-19/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,27,28,31).
What are the key properties of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide?
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 24830611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).