3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C25H28N4O4S — CID 134030103

IUPAC3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCc1ccc(-c2nnc(CCC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)o2)cc1
InChIInChI=1S/C25H28N4O4S/c1-18-6-8-19(9-7-18)25-27-26-23(33-25)12-13-24(30)29-16-4-5-20-17-21(10-11-22(20)29)34(31,32)28-14-2-3-15-28/h6-11,17H,2-5,12-16H2,1H3
InChIKeyJUBBVTUOZLQSKY-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.74
Rot. Bonds6

About 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 134030103) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID134030103
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCc1ccc(-c2nnc(CCC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)o2)cc1
InChIInChI=1S/C25H28N4O4S/c1-18-6-8-19(9-7-18)25-27-26-23(33-25)12-13-24(30)29-16-4-5-20-17-21(10-11-22(20)29)34(31,32)28-14-2-3-15-28/h6-11,17H,2-5,12-16H2,1H3
InChIKeyJUBBVTUOZLQSKY-UHFFFAOYSA-N
XLogP3.74
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 134047998
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 134049828
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 134030094
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 18096105
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55623227
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 34803748
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526316
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 134012902
1-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 55674117
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26466084
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55470677

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 134030103) is 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one is Cc1ccc(-c2nnc(CCC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)o2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is JUBBVTUOZLQSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-18-6-8-19(9-7-18)25-27-26-23(33-25)12-13-24(30)29-16-4-5-20-17-21(10-11-22(20)29)34(31,32)28-14-2-3-15-28/h6-11,17H,2-5,12-16H2,1H3.
What are the key properties of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 480.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 134030103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).