(2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C23H25FN4O2S — CID 42430052

IUPAC(2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(C)Cn1c(CNC(=O)[C@H]2Cc3ccccc3O2)nnc1SCc1ccccc1F
InChIInChI=1S/C23H25FN4O2S/c1-15(2)13-28-21(26-27-23(28)31-14-17-8-3-5-9-18(17)24)12-25-22(29)20-11-16-7-4-6-10-19(16)30-20/h3-10,15,20H,11-14H2,1-2H3,(H,25,29)/t20-/m1/s1
InChIKeyULCFRUOGEDRQPD-HXUWFJFHSA-N
MW440.54 g/mol
LogP3.99
Rot. Bonds8

About (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 42430052) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID42430052
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name(2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(C)Cn1c(CNC(=O)[C@H]2Cc3ccccc3O2)nnc1SCc1ccccc1F
InChIInChI=1S/C23H25FN4O2S/c1-15(2)13-28-21(26-27-23(28)31-14-17-8-3-5-9-18(17)24)12-25-22(29)20-11-16-7-4-6-10-19(16)30-20/h3-10,15,20H,11-14H2,1-2H3,(H,25,29)/t20-/m1/s1
InChIKeyULCFRUOGEDRQPD-HXUWFJFHSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxobutanamide
CID 26352186
3-benzyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101372
N-[(2,6-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 112522518
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 45239061
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42372658
(2S)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705155
(2R)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705156
N-[(2-ethoxy-3-pyridinyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134004650
N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18122095
N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 90112607
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111478299
N-(2-amino-4-methylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 107158766

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 42430052) is (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CC(C)Cn1c(CNC(=O)[C@H]2Cc3ccccc3O2)nnc1SCc1ccccc1F.
What is the InChIKey of (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ULCFRUOGEDRQPD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-15(2)13-28-21(26-27-23(28)31-14-17-8-3-5-9-18(17)24)12-25-22(29)20-11-16-7-4-6-10-19(16)30-20/h3-10,15,20H,11-14H2,1-2H3,(H,25,29)/t20-/m1/s1.
What are the key properties of (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42430052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).