N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine

C12H19N3OS — CID 65268898

IUPACN-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(C2CC3CCC2O3)ns1
InChIInChI=1S/C12H19N3OS/c1-12(2,3)14-11-13-10(15-17-11)8-6-7-4-5-9(8)16-7/h7-9H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyKDOYVMUXTRJPPG-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.78
Rot. Bonds2

About N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine

N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 65268898) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID65268898
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(C2CC3CCC2O3)ns1
InChIInChI=1S/C12H19N3OS/c1-12(2,3)14-11-13-10(15-17-11)8-6-7-4-5-9(8)16-7/h7-9H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyKDOYVMUXTRJPPG-UHFFFAOYSA-N
XLogP2.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
CID 64188203
5-Chloro-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole
CID 65267419
N-(2-methoxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
CID 65267474
N-(2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
CID 65267699
N-cyclopropyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
CID 65268374
N-tert-butyl-3-(oxolan-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268497
N-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
CID 65268567
N-ethyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine
CID 65268860
3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65268877
3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propyl-1,2,4-thiadiazol-5-amine
CID 65269275
5-Iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole
CID 102618442
N-tert-butyl-3-(oxan-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 113391777

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine (CID 65268898) is N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(C2CC3CCC2O3)ns1.
What is the InChIKey of N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KDOYVMUXTRJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(2,3)14-11-13-10(15-17-11)8-6-7-4-5-9(8)16-7/h7-9H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine?
N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).