N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C24H30N4O2S — CID 649516

IUPACN-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(C)c1
InChIInChI=1S/C24H30N4O2S/c1-17-11-12-20(18(2)13-17)25-14-21-26-27-23(30-21)31-16-22(29)28(24(3,4)5)15-19-9-7-6-8-10-19/h6-13,25H,14-16H2,1-5H3
InChIKeyMAJWJZLEYORSBD-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.22
Rot. Bonds8

About N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 649516) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID649516
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(C)c1
InChIInChI=1S/C24H30N4O2S/c1-17-11-12-20(18(2)13-17)25-14-21-26-27-23(30-21)31-16-22(29)28(24(3,4)5)15-19-9-7-6-8-10-19/h6-13,25H,14-16H2,1-5H3
InChIKeyMAJWJZLEYORSBD-UHFFFAOYSA-N
XLogP5.22
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,4-Dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 865402
[(2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetyl)-phenyl-amino]-acetic acid ethyl ester
CID 645522
2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-p-tolyl-ethanone
CID 647237
2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-phenyl-ethanone
CID 648971
1-(2-Methyl-2,3-dihydro-indol-1-yl)-2-(5-phenylaminomethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 652858
{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid cyclohexyl ester
CID 654608
tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 662879
(S)-tert-butyl 2-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 665128
tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665232
2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-phenothiazin-10-yl-ethanone
CID 1170238
Tert-butyl {2-[5-({2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-oxadiazol-2-yl]ethyl}carbamate
CID 1985772
2-Fluoro-N-{[5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 5143821

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 649516) is N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(NCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(C)c1.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MAJWJZLEYORSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17-11-12-20(18(2)13-17)25-14-21-26-27-23(30-21)31-16-22(29)28(24(3,4)5)15-19-9-7-6-8-10-19/h6-13,25H,14-16H2,1-5H3.
What are the key properties of N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 438.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 649516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).