tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate

C12H14ClN3O3S — CID 162506168

IUPACtert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc(-c2ccc(Cl)s2)o1
InChIInChI=1S/C12H14ClN3O3S/c1-12(2,3)19-11(17)14-6-9-15-16-10(18-9)7-4-5-8(13)20-7/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyMBTZPBPKJJDHEN-UHFFFAOYSA-N
MW315.78 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate

tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate (PubChem CID 162506168) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
PubChem CID162506168
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Nametert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nnc(-c2ccc(Cl)s2)o1
InChIInChI=1S/C12H14ClN3O3S/c1-12(2,3)19-11(17)14-6-9-15-16-10(18-9)7-4-5-8(13)20-7/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyMBTZPBPKJJDHEN-UHFFFAOYSA-N
XLogP3.48
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate (CID 162506168) is tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nnc(-c2ccc(Cl)s2)o1.
What is the InChIKey of tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate?
The InChIKey is MBTZPBPKJJDHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-12(2,3)19-11(17)14-6-9-15-16-10(18-9)7-4-5-8(13)20-7/h4-5H,6H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate has a molecular weight of 315.78 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 162506168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).