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

C21H23FN2O4S — CID 163380837

IUPACN-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncc(COc2ccc3oc(C)c(C(=O)NCC4(F)CCOCC4)c3c2)s1
InChIInChI=1S/C21H23FN2O4S/c1-13-19(20(25)24-12-21(22)5-7-26-8-6-21)17-9-15(3-4-18(17)28-13)27-11-16-10-23-14(2)29-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,24,25)
InChIKeyCTFQBNYFOIBRSF-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.33
Rot. Bonds6

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

N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380837) 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-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380837
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncc(COc2ccc3oc(C)c(C(=O)NCC4(F)CCOCC4)c3c2)s1
InChIInChI=1S/C21H23FN2O4S/c1-13-19(20(25)24-12-21(22)5-7-26-8-6-21)17-9-15(3-4-18(17)28-13)27-11-16-10-23-14(2)29-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,24,25)
InChIKeyCTFQBNYFOIBRSF-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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Related Compounds

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CID 16073183
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CID 16073315
CID 16073315
CID 16073322
CID 16073322
CID 16073348
CID 16073348
CID 16073482
CID 16073482
CID 16073529
CID 16073529
CID 71590206
CID 71590206
CID 163379435
CID 163379435
CID 163379940
CID 163379940

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380837) is N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-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-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ncc(COc2ccc3oc(C)c(C(=O)NCC4(F)CCOCC4)c3c2)s1.
What is the InChIKey of N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is CTFQBNYFOIBRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-13-19(20(25)24-12-21(22)5-7-26-8-6-21)17-9-15(3-4-18(17)28-13)27-11-16-10-23-14(2)29-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,24,25).
What are the key properties of N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
N-[(4-fluorooxan-4-yl)methyl]-2-methyl-5-[(2-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-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).