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

C22H24F3N3O3S — CID 163380012

IUPAC2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C)c(C(=O)NC3CCN(CC(F)(F)F)CC3)c2c1
InChIInChI=1S/C22H24F3N3O3S/c1-13-19(32-12-26-13)10-30-16-3-4-18-17(9-16)20(14(2)31-18)21(29)27-15-5-7-28(8-6-15)11-22(23,24)25/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,27,29)
InChIKeyPLGZWBYSVWCLMN-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.84
Rot. Bonds6

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

2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide (PubChem CID 163380012) 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-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide
PubChem CID163380012
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-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C)c(C(=O)NC3CCN(CC(F)(F)F)CC3)c2c1
InChIInChI=1S/C22H24F3N3O3S/c1-13-19(32-12-26-13)10-30-16-3-4-18-17(9-16)20(14(2)31-18)21(29)27-15-5-7-28(8-6-15)11-22(23,24)25/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,27,29)
InChIKeyPLGZWBYSVWCLMN-UHFFFAOYSA-N
XLogP4.84
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
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-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide (CID 163380012) is 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-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-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide is Cc1ncsc1COc1ccc2oc(C)c(C(=O)NC3CCN(CC(F)(F)F)CC3)c2c1.
What is the InChIKey of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide?
The InChIKey is PLGZWBYSVWCLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-13-19(32-12-26-13)10-30-16-3-4-18-17(9-16)20(14(2)31-18)21(29)27-15-5-7-28(8-6-15)11-22(23,24)25/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,27,29).
What are the key properties of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide?
2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide has a molecular weight of 467.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 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-trifluoroethyl)piperidin-4-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).