N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C27H28N4O6S2 — CID 5017568

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)o2)cc1OC
InChIInChI=1S/C27H28N4O6S2/c1-18-4-11-22(12-5-18)39(33,34)31-21-9-7-20(8-10-21)26-29-30-27(37-26)38-17-25(32)28-15-14-19-6-13-23(35-2)24(16-19)36-3/h4-13,16,31H,14-15,17H2,1-3H3,(H,28,32)
InChIKeyDKLDLSFQMOKEGR-UHFFFAOYSA-N
MW568.68 g/mol
LogP4.31
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5017568) has the molecular formula C27H28N4O6S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID5017568
Molecular FormulaC27H28N4O6S2
Molecular Weight568.68 g/mol
Exact Mass568.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)o2)cc1OC
InChIInChI=1S/C27H28N4O6S2/c1-18-4-11-22(12-5-18)39(33,34)31-21-9-7-20(8-10-21)26-29-30-27(37-26)38-17-25(32)28-15-14-19-6-13-23(35-2)24(16-19)36-3/h4-13,16,31H,14-15,17H2,1-3H3,(H,28,32)
InChIKeyDKLDLSFQMOKEGR-UHFFFAOYSA-N
XLogP4.31
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952699
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9459038
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9458091
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4022988
N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150517
N-(3-acetylphenyl)-2-[[5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3200287
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150514
N-(3,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2701910
N-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46771161
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 3177844

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 5017568) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is DKLDLSFQMOKEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S2/c1-18-4-11-22(12-5-18)39(33,34)31-21-9-7-20(8-10-21)26-29-30-27(37-26)38-17-25(32)28-15-14-19-6-13-23(35-2)24(16-19)36-3/h4-13,16,31H,14-15,17H2,1-3H3,(H,28,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 568.68 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5017568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).