3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one

C22H22N2O4S — CID 169416689

IUPAC3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCc2oc(Cc3ccccc3)nc2C1
InChIInChI=1S/C22H22N2O4S/c25-22(12-14-29(26,27)18-9-5-2-6-10-18)24-13-11-20-19(16-24)23-21(28-20)15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChIKeyIKFWXGBOTMATFU-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.01
Rot. Bonds6

About 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one

3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one (PubChem CID 169416689) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
PubChem CID169416689
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCc2oc(Cc3ccccc3)nc2C1
InChIInChI=1S/C22H22N2O4S/c25-22(12-14-29(26,27)18-9-5-2-6-10-18)24-13-11-20-19(16-24)23-21(28-20)15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChIKeyIKFWXGBOTMATFU-UHFFFAOYSA-N
XLogP3.01
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-(1,2-oxazol-5-yl)propan-1-one
CID 170511763
2-benzyl-5-methylsulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169416004
5-[3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 170509496
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(hydroxymethyl)phenyl]methanone
CID 171907629
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 169415595
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(5-methyl-3-pyridinyl)methanone
CID 169414628
N-[[(2R,5S)-5-[2-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide
CID 170505723
3-methylsulfonyl-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 170502048
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 170510904
2-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1,6-dimethylpyridin-4-one
CID 170507208
1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169415488
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(2,6-difluoro-4-methoxyphenyl)methanone
CID 169413708

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one (CID 169416689) is 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCc2oc(Cc3ccccc3)nc2C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one?
The InChIKey is IKFWXGBOTMATFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-22(12-14-29(26,27)18-9-5-2-6-10-18)24-13-11-20-19(16-24)23-21(28-20)15-17-7-3-1-4-8-17/h1-10H,11-16H2.
What are the key properties of 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one?
3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one has a molecular weight of 410.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 169416689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).