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

C21H23FN2O4S — CID 163380096

IUPACN-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C)c(C(=O)NCC3(F)CCOCC3)c2c1
InChIInChI=1S/C21H23FN2O4S/c1-13-18(29-12-24-13)10-27-15-3-4-17-16(9-15)19(14(2)28-17)20(25)23-11-21(22)5-7-26-8-6-21/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,23,25)
InChIKeyDZRUFGXFDXRTMA-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.33
Rot. Bonds6

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

N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380096) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380096
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncsc1COc1ccc2oc(C)c(C(=O)NCC3(F)CCOCC3)c2c1
InChIInChI=1S/C21H23FN2O4S/c1-13-18(29-12-24-13)10-27-15-3-4-17-16(9-15)19(14(2)28-17)20(25)23-11-21(22)5-7-26-8-6-21/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,23,25)
InChIKeyDZRUFGXFDXRTMA-UHFFFAOYSA-N
XLogP4.33
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380096) is N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ncsc1COc1ccc2oc(C)c(C(=O)NCC3(F)CCOCC3)c2c1.
What is the InChIKey of N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is DZRUFGXFDXRTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-13-18(29-12-24-13)10-27-15-3-4-17-16(9-15)19(14(2)28-17)20(25)23-11-21(22)5-7-26-8-6-21/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,23,25).
What are the key properties of N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).