2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide

C25H30N4O4S — CID 86573918

IUPAC2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide
SMILESCc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C25H30N4O4S/c1-17-5-4-6-18(2)24(17)29(19(3)20-11-13-34(31,32)14-12-20)15-23(30)27-22-9-7-21(8-10-22)25-26-16-33-28-25/h4-10,16,19-20H,11-15H2,1-3H3,(H,27,30)
InChIKeyKQCYXJCWJAMVOG-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.01
Rot. Bonds7

About 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide

2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide (PubChem CID 86573918) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide
PubChem CID86573918
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide
SMILESCc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C25H30N4O4S/c1-17-5-4-6-18(2)24(17)29(19(3)20-11-13-34(31,32)14-12-20)15-23(30)27-22-9-7-21(8-10-22)25-26-16-33-28-25/h4-10,16,19-20H,11-15H2,1-3H3,(H,27,30)
InChIKeyKQCYXJCWJAMVOG-UHFFFAOYSA-N
XLogP4.01
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The IUPAC name of 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide (CID 86573918) is 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide is Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide?
The InChIKey is KQCYXJCWJAMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-17-5-4-6-18(2)24(17)29(19(3)20-11-13-34(31,32)14-12-20)15-23(30)27-22-9-7-21(8-10-22)25-26-16-33-28-25/h4-10,16,19-20H,11-15H2,1-3H3,(H,27,30).
What are the key properties of 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide?
2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(1,1-dioxothian-4-yl)ethyl]-2,6-dimethylanilino]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 86573918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).