7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C19H18F4N6O2S — CID 135390332

IUPAC7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCNCC1)c1nc2c(Nc3ccc(F)cc3OC(F)(F)F)ncnc2s1
InChIInChI=1S/C19H18F4N6O2S/c20-11-1-2-12(13(7-11)31-19(21,22)23)28-15-14-17(27-9-26-15)32-18(29-14)16(30)25-8-10-3-5-24-6-4-10/h1-2,7,9-10,24H,3-6,8H2,(H,25,30)(H,26,27,28)
InChIKeyYRECNZHRXPMUPG-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.60
Rot. Bonds6

About 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 135390332) has the molecular formula C19H18F4N6O2S and a molecular weight of 470.45 g/mol. Its IUPAC name is 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID135390332
Molecular FormulaC19H18F4N6O2S
Molecular Weight470.45 g/mol
Exact Mass470.11
IUPAC Name7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCNCC1)c1nc2c(Nc3ccc(F)cc3OC(F)(F)F)ncnc2s1
InChIInChI=1S/C19H18F4N6O2S/c20-11-1-2-12(13(7-11)31-19(21,22)23)28-15-14-17(27-9-26-15)32-18(29-14)16(30)25-8-10-3-5-24-6-4-10/h1-2,7,9-10,24H,3-6,8H2,(H,25,30)(H,26,27,28)
InChIKeyYRECNZHRXPMUPG-UHFFFAOYSA-N
XLogP3.60
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 135390332) is 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is O=C(NCC1CCNCC1)c1nc2c(Nc3ccc(F)cc3OC(F)(F)F)ncnc2s1.
What is the InChIKey of 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is YRECNZHRXPMUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N6O2S/c20-11-1-2-12(13(7-11)31-19(21,22)23)28-15-14-17(27-9-26-15)32-18(29-14)16(30)25-8-10-3-5-24-6-4-10/h1-2,7,9-10,24H,3-6,8H2,(H,25,30)(H,26,27,28).
What are the key properties of 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 470.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 135390332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).