(2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C27H26N2O5S — CID 2407427

IUPAC(2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C27H26N2O5S/c1-16-6-10-18(11-7-16)23(30)25(19-12-8-17(2)9-13-19)35-27-29-28-26(34-27)20-14-21(31-3)24(33-5)22(15-20)32-4/h6-15,25H,1-5H3/t25-/m1/s1
InChIKeyNAKXNDZHDAELFX-RUZDIDTESA-N
MW490.58 g/mol
LogP6.10
Rot. Bonds9

About (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

(2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2407427) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name(2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID2407427
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name(2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C27H26N2O5S/c1-16-6-10-18(11-7-16)23(30)25(19-12-8-17(2)9-13-19)35-27-29-28-26(34-27)20-14-21(31-3)24(33-5)22(15-20)32-4/h6-15,25H,1-5H3/t25-/m1/s1
InChIKeyNAKXNDZHDAELFX-RUZDIDTESA-N
XLogP6.10
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 40987268
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2425178
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
CID 56528927
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,2-diphenylethanone
CID 7794338
2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7857401
(2S)-3-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
CID 8520857
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6477302
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
methyl 2,4-dimethyl-5-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 3000016

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 2407427) is (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cc(-c2nnc(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)o2)cc(OC)c1OC.
What is the InChIKey of (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NAKXNDZHDAELFX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-16-6-10-18(11-7-16)23(30)25(19-12-8-17(2)9-13-19)35-27-29-28-26(34-27)20-14-21(31-3)24(33-5)22(15-20)32-4/h6-15,25H,1-5H3/t25-/m1/s1.
What are the key properties of (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
(2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 490.58 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2407427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).