(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C26H31N3O5S — CID 29375917

IUPAC(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCOc1cc(-c2nnc(S[C@@H](C)C(=O)N3CCCc4ccccc43)o2)cc(OCC)c1OCC
InChIInChI=1S/C26H31N3O5S/c1-5-31-21-15-19(16-22(32-6-2)23(21)33-7-3)24-27-28-26(34-24)35-17(4)25(30)29-14-10-12-18-11-8-9-13-20(18)29/h8-9,11,13,15-17H,5-7,10,12,14H2,1-4H3/t17-/m0/s1
InChIKeyDLRKRKKZUSBKIQ-KRWDZBQOSA-N
MW497.62 g/mol
LogP5.39
Rot. Bonds10

About (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 29375917) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID29375917
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCOc1cc(-c2nnc(S[C@@H](C)C(=O)N3CCCc4ccccc43)o2)cc(OCC)c1OCC
InChIInChI=1S/C26H31N3O5S/c1-5-31-21-15-19(16-22(32-6-2)23(21)33-7-3)24-27-28-26(34-24)35-17(4)25(30)29-14-10-12-18-11-8-9-13-20(18)29/h8-9,11,13,15-17H,5-7,10,12,14H2,1-4H3/t17-/m0/s1
InChIKeyDLRKRKKZUSBKIQ-KRWDZBQOSA-N
XLogP5.39
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 29375917) is (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is CCOc1cc(-c2nnc(S[C@@H](C)C(=O)N3CCCc4ccccc43)o2)cc(OCC)c1OCC.
What is the InChIKey of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is DLRKRKKZUSBKIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-5-31-21-15-19(16-22(32-6-2)23(21)33-7-3)24-27-28-26(34-24)35-17(4)25(30)29-14-10-12-18-11-8-9-13-20(18)29/h8-9,11,13,15-17H,5-7,10,12,14H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 497.62 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 29375917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).