1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one

C29H28N2O4S — CID 153129987

IUPAC1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one
SMILESCC(CC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)c(-c2ncco2)c1)c1ccccc1
InChIInChI=1S/C29H28N2O4S/c1-20(23-5-3-2-4-6-23)13-26(32)15-21-8-10-28(27(16-21)29-31-11-12-35-29)36(33,34)19-22-7-9-24-17-30-18-25(24)14-22/h2-12,14,16,20,30H,13,15,17-19H2,1H3
InChIKeyVWNUAMNYMKMYLC-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.22
Rot. Bonds9

About 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one

1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one (PubChem CID 153129987) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one
PubChem CID153129987
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one
SMILESCC(CC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)c(-c2ncco2)c1)c1ccccc1
InChIInChI=1S/C29H28N2O4S/c1-20(23-5-3-2-4-6-23)13-26(32)15-21-8-10-28(27(16-21)29-31-11-12-35-29)36(33,34)19-22-7-9-24-17-30-18-25(24)14-22/h2-12,14,16,20,30H,13,15,17-19H2,1H3
InChIKeyVWNUAMNYMKMYLC-UHFFFAOYSA-N
XLogP5.22
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one
CID 130466990
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione
CID 159011476
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
CID 130447422
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea
CID 167264616
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 148560025
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
CID 58344015
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104140
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
(4S)-1-[3-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 159286907
4-butan-2-yl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzenesulfonamide;hydrochloride
CID 120724244

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one?
The IUPAC name of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one (CID 153129987) is 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one is CC(CC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)c(-c2ncco2)c1)c1ccccc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one?
The InChIKey is VWNUAMNYMKMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-20(23-5-3-2-4-6-23)13-26(32)15-21-8-10-28(27(16-21)29-31-11-12-35-29)36(33,34)19-22-7-9-24-17-30-18-25(24)14-22/h2-12,14,16,20,30H,13,15,17-19H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one?
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one has a molecular weight of 500.62 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one is sourced from PubChem (CID 153129987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).