4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole

C23H27N3O4S — CID 168879316

IUPAC4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole
SMILESCS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)c3ncoc23)CC1
InChIInChI=1S/C23H27N3O4S/c1-31(27,28)26-10-8-17(9-11-26)15-29-21-7-6-20(22-23(21)30-16-24-22)14-25-12-18-4-2-3-5-19(18)13-25/h2-7,16-17H,8-15H2,1H3
InChIKeyUYHMEIIBFGEUSS-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.39
Rot. Bonds6

About 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole

4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole (PubChem CID 168879316) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole
PubChem CID168879316
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole
SMILESCS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)c3ncoc23)CC1
InChIInChI=1S/C23H27N3O4S/c1-31(27,28)26-10-8-17(9-11-26)15-29-21-7-6-20(22-23(21)30-16-24-22)14-25-12-18-4-2-3-5-19(18)13-25/h2-7,16-17H,8-15H2,1H3
InChIKeyUYHMEIIBFGEUSS-UHFFFAOYSA-N
XLogP3.39
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile
CID 168879376
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 159163372
2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 174074781
2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 167524988
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865
5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one
CID 178067329
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one
CID 135152206
1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone
CID 166850750
2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
CID 178136607
2-[(1R)-1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 166850852
4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde
CID 175476808
2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
CID 178136634

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole?
The IUPAC name of 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole (CID 168879316) is 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole is CS(=O)(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)c3ncoc23)CC1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole?
The InChIKey is UYHMEIIBFGEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-31(27,28)26-10-8-17(9-11-26)15-29-21-7-6-20(22-23(21)30-16-24-22)14-25-12-18-4-2-3-5-19(18)13-25/h2-7,16-17H,8-15H2,1H3.
What are the key properties of 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole?
4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole has a molecular weight of 441.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole is sourced from PubChem (CID 168879316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).