[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate

C18H16F3N7O4S — CID 87456478

IUPAC[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
SMILESCOc1ncnc2sc(NC(=O)ON3CCN(C(=O)c4ccc(C(F)(F)F)nc4)CC3)nc12
InChIInChI=1S/C18H16F3N7O4S/c1-31-13-12-14(24-9-23-13)33-16(25-12)26-17(30)32-28-6-4-27(5-7-28)15(29)10-2-3-11(22-8-10)18(19,20)21/h2-3,8-9H,4-7H2,1H3,(H,25,26,30)
InChIKeyJXDAEFNTGQXFLZ-UHFFFAOYSA-N
MW483.43 g/mol
LogP2.43
Rot. Bonds4

About [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate

[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (PubChem CID 87456478) has the molecular formula C18H16F3N7O4S and a molecular weight of 483.43 g/mol. Its IUPAC name is [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.

Molecular Properties

Compound Name[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
PubChem CID87456478
Molecular FormulaC18H16F3N7O4S
Molecular Weight483.43 g/mol
Exact Mass483.09
IUPAC Name[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
SMILESCOc1ncnc2sc(NC(=O)ON3CCN(C(=O)c4ccc(C(F)(F)F)nc4)CC3)nc12
InChIInChI=1S/C18H16F3N7O4S/c1-31-13-12-14(24-9-23-13)33-16(25-12)26-17(30)32-28-6-4-27(5-7-28)15(29)10-2-3-11(22-8-10)18(19,20)21/h2-3,8-9H,4-7H2,1H3,(H,25,26,30)
InChIKeyJXDAEFNTGQXFLZ-UHFFFAOYSA-N
XLogP2.43
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
CID 87456650
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
CID 87456582
[4-[(2-hydroxy-3-methylphenyl)methyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
CID 87456999
[3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
CID 87456467
(3S)-3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide
CID 59011965
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
[2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate
CID 87288013
(4-methoxyphenyl)-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 24688123
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122332338
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 33170470
[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 126888363
N-methyl-2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]acetamide
CID 134025795

Frequently Asked Questions

What is the IUPAC name of [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The IUPAC name of [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (CID 87456478) is [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.
What is the SMILES notation for [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The canonical SMILES for [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is COc1ncnc2sc(NC(=O)ON3CCN(C(=O)c4ccc(C(F)(F)F)nc4)CC3)nc12.
What is the InChIKey of [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
The InChIKey is JXDAEFNTGQXFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O4S/c1-31-13-12-14(24-9-23-13)33-16(25-12)26-17(30)32-28-6-4-27(5-7-28)15(29)10-2-3-11(22-8-10)18(19,20)21/h2-3,8-9H,4-7H2,1H3,(H,25,26,30).
What are the key properties of [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?
[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate has a molecular weight of 483.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is sourced from PubChem (CID 87456478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).