2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide

C22H24F3N3O3S — CID 163380150

IUPAC2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C)c(C(=O)NC3(CNCC(F)(F)F)CCC3)c2c1
InChIInChI=1S/C22H24F3N3O3S/c1-13-18(32-12-27-13)9-30-15-4-5-17-16(8-15)19(14(2)31-17)20(29)28-21(6-3-7-21)10-26-11-22(23,24)25/h4-5,8,12,26H,3,6-7,9-11H2,1-2H3,(H,28,29)
InChIKeyOOVLUGQQPNPBIY-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.89
Rot. Bonds8

About 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide

2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide (PubChem CID 163380150) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide
PubChem CID163380150
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C)c(C(=O)NC3(CNCC(F)(F)F)CCC3)c2c1
InChIInChI=1S/C22H24F3N3O3S/c1-13-18(32-12-27-13)9-30-15-4-5-17-16(8-15)19(14(2)31-17)20(29)28-21(6-3-7-21)10-26-11-22(23,24)25/h4-5,8,12,26H,3,6-7,9-11H2,1-2H3,(H,28,29)
InChIKeyOOVLUGQQPNPBIY-UHFFFAOYSA-N
XLogP4.89
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide (CID 163380150) is 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide is Cc1ncsc1COc1ccc2oc(C)c(C(=O)NC3(CNCC(F)(F)F)CCC3)c2c1.
What is the InChIKey of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide?
The InChIKey is OOVLUGQQPNPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-13-18(32-12-27-13)9-30-15-4-5-17-16(8-15)19(14(2)31-17)20(29)28-21(6-3-7-21)10-26-11-22(23,24)25/h4-5,8,12,26H,3,6-7,9-11H2,1-2H3,(H,28,29).
What are the key properties of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide?
2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide has a molecular weight of 467.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-[(2,2,2-trifluoroethylamino)methyl]cyclobutyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).