(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide

C24H29NO3S — CID 26274792

IUPAC(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
SMILESCSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)cc1
InChIInChI=1S/C24H29NO3S/c1-24(2)14-18(10-11-27-24)23(26)25-15-20-13-19-12-17(6-9-22(19)28-20)16-4-7-21(29-3)8-5-16/h4-9,12,18,20H,10-11,13-15H2,1-3H3,(H,25,26)/t18-,20+/m0/s1
InChIKeyCJEKQKLFVIREPL-AZUAARDMSA-N
MW411.57 g/mol
LogP4.70
Rot. Bonds5

About (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide

(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide (PubChem CID 26274792) has the molecular formula C24H29NO3S and a molecular weight of 411.57 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
PubChem CID26274792
Molecular FormulaC24H29NO3S
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Name(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
SMILESCSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)cc1
InChIInChI=1S/C24H29NO3S/c1-24(2)14-18(10-11-27-24)23(26)25-15-20-13-19-12-17(6-9-22(19)28-20)16-4-7-21(29-3)8-5-16/h4-9,12,18,20H,10-11,13-15H2,1-3H3,(H,25,26)/t18-,20+/m0/s1
InChIKeyCJEKQKLFVIREPL-AZUAARDMSA-N
XLogP4.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 42370111
2,2-dimethyl-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 45192660
N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 42190190
N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexanecarboxamide
CID 46090243
(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide
CID 124751640
(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26348440
2-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45189932
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 45204492
N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 42330235
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 66391204
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45165822
(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42169368

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
The IUPAC name of (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide (CID 26274792) is (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide is CSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)cc1.
What is the InChIKey of (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
The InChIKey is CJEKQKLFVIREPL-AZUAARDMSA-N. The full InChI is InChI=1S/C24H29NO3S/c1-24(2)14-18(10-11-27-24)23(26)25-15-20-13-19-12-17(6-9-22(19)28-20)16-4-7-21(29-3)8-5-16/h4-9,12,18,20H,10-11,13-15H2,1-3H3,(H,25,26)/t18-,20+/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide?
(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 26274792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).