N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

C23H28N4O4S2 — CID 100699712

IUPACN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1
InChIInChI=1S/C23H28N4O4S2/c1-23(2,3)17-8-6-16(7-9-17)22-25-21(31-26-22)14-24-20(28)15-27(4)33(29,30)19-12-10-18(32-5)11-13-19/h6-13H,14-15H2,1-5H3,(H,24,28)
InChIKeyUNSBDUXILGWEQI-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.69
Rot. Bonds8

About N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (PubChem CID 100699712) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
PubChem CID100699712
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1
InChIInChI=1S/C23H28N4O4S2/c1-23(2,3)17-8-6-16(7-9-17)22-25-21(31-26-22)14-24-20(28)15-27(4)33(29,30)19-12-10-18(32-5)11-13-19/h6-13H,14-15H2,1-5H3,(H,24,28)
InChIKeyUNSBDUXILGWEQI-UHFFFAOYSA-N
XLogP3.69
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100702576
N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100539577
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 17101469
4-methylsulfanyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839044
N-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]phenyl]acetamide
CID 17101470
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563559
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
2-(5-amino-3-methylpyrazol-1-yl)-N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 118772977
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 100594636
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 100758181
N-(2,6-diethylphenyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100560523
2-(4-chlorophenyl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 86958001

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (CID 100699712) is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The InChIKey is UNSBDUXILGWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-23(2,3)17-8-6-16(7-9-17)22-25-21(31-26-22)14-24-20(28)15-27(4)33(29,30)19-12-10-18(32-5)11-13-19/h6-13H,14-15H2,1-5H3,(H,24,28).
What are the key properties of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide has a molecular weight of 488.64 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100699712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).