(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C27H27N3O5S — CID 2425178

IUPAC(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(S[C@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O5S/c1-16-11-17(2)13-20(12-16)28-25(31)24(18-9-7-6-8-10-18)36-27-30-29-26(35-27)19-14-21(32-3)23(34-5)22(15-19)33-4/h6-15,24H,1-5H3,(H,28,31)/t24-/m0/s1
InChIKeyOWOZZHNGSBEMCN-DEOSSOPVSA-N
MW505.60 g/mol
LogP5.85
Rot. Bonds9

About (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2425178) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID2425178
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(S[C@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O5S/c1-16-11-17(2)13-20(12-16)28-25(31)24(18-9-7-6-8-10-18)36-27-30-29-26(35-27)19-14-21(32-3)23(34-5)22(15-19)33-4/h6-15,24H,1-5H3,(H,28,31)/t24-/m0/s1
InChIKeyOWOZZHNGSBEMCN-DEOSSOPVSA-N
XLogP5.85
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7458502
(2R)-1,2-bis(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2407427
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7801778
N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 16536683
N-(2-ethoxyphenyl)-2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3714253
N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804698
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7805686
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 18777851
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 55764954
ethyl 2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 4215757
1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 46616774
(2S)-N-(3-chloro-4-methylphenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 41293002

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 2425178) is (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cc(-c2nnc(S[C@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)o2)cc(OC)c1OC.
What is the InChIKey of (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OWOZZHNGSBEMCN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-16-11-17(2)13-20(12-16)28-25(31)24(18-9-7-6-8-10-18)36-27-30-29-26(35-27)19-14-21(32-3)23(34-5)22(15-19)33-4/h6-15,24H,1-5H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 505.60 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2425178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).