tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate

C20H29N3O5S — CID 2032913

IUPACtert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCc1ccc(CS(=O)(=O)c2nnc(CCCCCNC(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C20H29N3O5S/c1-15-9-11-16(12-10-15)14-29(25,26)19-23-22-17(27-19)8-6-5-7-13-21-18(24)28-20(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H,21,24)
InChIKeyTVUSVAAWHISCRJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.59
Rot. Bonds9

About tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate

tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate (PubChem CID 2032913) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
PubChem CID2032913
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCc1ccc(CS(=O)(=O)c2nnc(CCCCCNC(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C20H29N3O5S/c1-15-9-11-16(12-10-15)14-29(25,26)19-23-22-17(27-19)8-6-5-7-13-21-18(24)28-20(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H,21,24)
InChIKeyTVUSVAAWHISCRJ-UHFFFAOYSA-N
XLogP3.59
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate (CID 2032913) is tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate is Cc1ccc(CS(=O)(=O)c2nnc(CCCCCNC(=O)OC(C)(C)C)o2)cc1.
What is the InChIKey of tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The InChIKey is TVUSVAAWHISCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-15-9-11-16(12-10-15)14-29(25,26)19-23-22-17(27-19)8-6-5-7-13-21-18(24)28-20(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate is sourced from PubChem (CID 2032913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).