N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide

C21H19F3N2O2S — CID 25291446

IUPACN-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C21H19F3N2O2S/c1-12-8-13-10-14(11-25-18(27)6-7-21(22,23)24)28-19(13)15(9-12)20-26-16-4-2-3-5-17(16)29-20/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyCHYJKKCTYRJQQB-AWEZNQCLSA-N
MW420.46 g/mol
LogP5.03
Rot. Bonds5

About N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide

N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide (PubChem CID 25291446) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide
PubChem CID25291446
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC NameN-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C21H19F3N2O2S/c1-12-8-13-10-14(11-25-18(27)6-7-21(22,23)24)28-19(13)15(9-12)20-26-16-4-2-3-5-17(16)29-20/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyCHYJKKCTYRJQQB-AWEZNQCLSA-N
XLogP5.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide (CID 25291446) is N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide is Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)CCC(F)(F)F)C2.
What is the InChIKey of N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide?
The InChIKey is CHYJKKCTYRJQQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-12-8-13-10-14(11-25-18(27)6-7-21(22,23)24)28-19(13)15(9-12)20-26-16-4-2-3-5-17(16)29-20/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,25,27)/t14-/m0/s1.
What are the key properties of N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide?
N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide has a molecular weight of 420.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 25291446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).