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

C13H22N4O4S — CID 662535

IUPACtert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCN(C)C(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1
InChIInChI=1S/C13H22N4O4S/c1-13(2,3)21-11(19)14-7-6-9-15-16-12(20-9)22-8-10(18)17(4)5/h6-8H2,1-5H3,(H,14,19)
InChIKeyAIUGYWQSVRYOCZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.32
Rot. Bonds6

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

tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 662535) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID662535
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Nametert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCN(C)C(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1
InChIInChI=1S/C13H22N4O4S/c1-13(2,3)21-11(19)14-7-6-9-15-16-12(20-9)22-8-10(18)17(4)5/h6-8H2,1-5H3,(H,14,19)
InChIKeyAIUGYWQSVRYOCZ-UHFFFAOYSA-N
XLogP1.32
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 662535) is tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CN(C)C(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is AIUGYWQSVRYOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-13(2,3)21-11(19)14-7-6-9-15-16-12(20-9)22-8-10(18)17(4)5/h6-8H2,1-5H3,(H,14,19).
What are the key properties of tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[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 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 662535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).