tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C13H22N4O4S — CID 5171539

IUPACtert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nnc(SCC(=O)N(C)C)o1
InChIInChI=1S/C13H22N4O4S/c1-8(14-11(19)21-13(2,3)4)10-15-16-12(20-10)22-7-9(18)17(5)6/h8H,7H2,1-6H3,(H,14,19)
InChIKeyJMTBGDHLODELDP-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.84
Rot. Bonds5

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

tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 5171539) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID5171539
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Nametert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nnc(SCC(=O)N(C)C)o1
InChIInChI=1S/C13H22N4O4S/c1-8(14-11(19)21-13(2,3)4)10-15-16-12(20-10)22-7-9(18)17(5)6/h8H,7H2,1-6H3,(H,14,19)
InChIKeyJMTBGDHLODELDP-UHFFFAOYSA-N
XLogP1.84
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 5171539) is tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nnc(SCC(=O)N(C)C)o1.
What is the InChIKey of tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is JMTBGDHLODELDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-8(14-11(19)21-13(2,3)4)10-15-16-12(20-10)22-7-9(18)17(5)6/h8H,7H2,1-6H3,(H,14,19).
What are the key properties of tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 330.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 5171539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).