N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C23H29N3O3S — CID 9404917

IUPACN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nnc(-c2ccoc2C)o1
InChIInChI=1S/C23H29N3O3S/c1-14-11-17(23(4,5)6)12-15(2)18(14)7-9-24-20(27)13-30-22-26-25-21(29-22)19-8-10-28-16(19)3/h8,10-12H,7,9,13H2,1-6H3,(H,24,27)
InChIKeyXHCDTZOGVHLSKQ-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.00
Rot. Bonds7

About N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9404917) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID9404917
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nnc(-c2ccoc2C)o1
InChIInChI=1S/C23H29N3O3S/c1-14-11-17(23(4,5)6)12-15(2)18(14)7-9-24-20(27)13-30-22-26-25-21(29-22)19-8-10-28-16(19)3/h8,10-12H,7,9,13H2,1-6H3,(H,24,27)
InChIKeyXHCDTZOGVHLSKQ-UHFFFAOYSA-N
XLogP5.00
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9404935
N-[2-(2-fluorophenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9405078
N-[2-(2-methoxyphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9404979
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16599963
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78763965
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5030464
N-tert-butyl-2-[methyl-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 9404824
N-[4-(dimethylamino)phenyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7835320
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42894215
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17467291
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetamide
CID 17424242

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9404917) is N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CSc1nnc(-c2ccoc2C)o1.
What is the InChIKey of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XHCDTZOGVHLSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-14-11-17(23(4,5)6)12-15(2)18(14)7-9-24-20(27)13-30-22-26-25-21(29-22)19-8-10-28-16(19)3/h8,10-12H,7,9,13H2,1-6H3,(H,24,27).
What are the key properties of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 427.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9404917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).