N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C13H15F3N6O4S — CID 86616508

IUPACN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CCNCC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N6O2S.C2HF3O2/c1-19-8-7-9(14-6-13-8)20-10(15-7)16-11(18)17-4-2-12-3-5-17;3-2(4,5)1(6)7/h6,12H,2-5H2,1H3,(H,15,16,18);(H,6,7)
InChIKeyQXXRQCPGBKOZJL-UHFFFAOYSA-N
MW408.36 g/mol
LogP1.17
Rot. Bonds2

About N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86616508) has the molecular formula C13H15F3N6O4S and a molecular weight of 408.36 g/mol. Its IUPAC name is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86616508
Molecular FormulaC13H15F3N6O4S
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CCNCC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N6O2S.C2HF3O2/c1-19-8-7-9(14-6-13-8)20-10(15-7)16-11(18)17-4-2-12-3-5-17;3-2(4,5)1(6)7/h6,12H,2-5H2,1H3,(H,15,16,18);(H,6,7)
InChIKeyQXXRQCPGBKOZJL-UHFFFAOYSA-N
XLogP1.17
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 51.17
H-Bond Donors ≤ 53
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)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 86616508) is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is COc1ncnc2sc(NC(=O)N3CCNCC3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QXXRQCPGBKOZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S.C2HF3O2/c1-19-8-7-9(14-6-13-8)20-10(15-7)16-11(18)17-4-2-12-3-5-17;3-2(4,5)1(6)7/h6,12H,2-5H2,1H3,(H,15,16,18);(H,6,7).
What are the key properties of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 408.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 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)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86616508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).