5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide

C22H22F3N5O2S — CID 162543557

IUPAC5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
SMILESCc1cc(OC(F)(F)F)cc(-c2nc(NC(=O)c3cnc(C)cn3)sc2CN2CCCC2)c1
InChIInChI=1S/C22H22F3N5O2S/c1-13-7-15(9-16(8-13)32-22(23,24)25)19-18(12-30-5-3-4-6-30)33-21(28-19)29-20(31)17-11-26-14(2)10-27-17/h7-11H,3-6,12H2,1-2H3,(H,28,29,31)
InChIKeyVPIOBYUTYWRUPX-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.96
Rot. Bonds6

About 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide

5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 162543557) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
PubChem CID162543557
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
SMILESCc1cc(OC(F)(F)F)cc(-c2nc(NC(=O)c3cnc(C)cn3)sc2CN2CCCC2)c1
InChIInChI=1S/C22H22F3N5O2S/c1-13-7-15(9-16(8-13)32-22(23,24)25)19-18(12-30-5-3-4-6-30)33-21(28-19)29-20(31)17-11-26-14(2)10-27-17/h7-11H,3-6,12H2,1-2H3,(H,28,29,31)
InChIKeyVPIOBYUTYWRUPX-UHFFFAOYSA-N
XLogP4.96
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide (CID 162543557) is 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide is Cc1cc(OC(F)(F)F)cc(-c2nc(NC(=O)c3cnc(C)cn3)sc2CN2CCCC2)c1.
What is the InChIKey of 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is VPIOBYUTYWRUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-13-7-15(9-16(8-13)32-22(23,24)25)19-18(12-30-5-3-4-6-30)33-21(28-19)29-20(31)17-11-26-14(2)10-27-17/h7-11H,3-6,12H2,1-2H3,(H,28,29,31).
What are the key properties of 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162543557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).