tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate

C22H32N4O4S — CID 662452

IUPACtert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1
InChIInChI=1S/C22H32N4O4S/c1-15-10-9-11-16(2)19(15)24-17(27)14-31-21-26-25-18(29-21)12-7-6-8-13-23-20(28)30-22(3,4)5/h9-11H,6-8,12-14H2,1-5H3,(H,23,28)(H,24,27)
InChIKeyZHQCGPDBHZNPGI-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.65
Rot. Bonds10

About tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate

tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate (PubChem CID 662452) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
PubChem CID662452
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Nametert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1
InChIInChI=1S/C22H32N4O4S/c1-15-10-9-11-16(2)19(15)24-17(27)14-31-21-26-25-18(29-21)12-7-6-8-13-23-20(28)30-22(3,4)5/h9-11H,6-8,12-14H2,1-5H3,(H,23,28)(H,24,27)
InChIKeyZHQCGPDBHZNPGI-UHFFFAOYSA-N
XLogP4.65
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate with MolForge

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Related Compounds

2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 934007
tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 3787815
2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16761436
tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 667184
tert-butyl N-[(1R,2S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506775
tert-butyl N-[2-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 937933
tert-butyl N-[2-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 663018
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 9423677
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126018110
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 2032913
5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
CID 44662606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate (CID 662452) is tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate is Cc1cccc(C)c1NC(=O)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The InChIKey is ZHQCGPDBHZNPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-15-10-9-11-16(2)19(15)24-17(27)14-31-21-26-25-18(29-21)12-7-6-8-13-23-20(28)30-22(3,4)5/h9-11H,6-8,12-14H2,1-5H3,(H,23,28)(H,24,27).
What are the key properties of tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate has a molecular weight of 448.59 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate is sourced from PubChem (CID 662452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).