5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C12H19N5S — CID 133399807

IUPAC5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESC1CC1c1nnc(NCC2CN3CCN2CC3)s1
InChIInChI=1S/C12H19N5S/c1-2-9(1)11-14-15-12(18-11)13-7-10-8-16-3-5-17(10)6-4-16/h9-10H,1-8H2,(H,13,15)
InChIKeyAVOKHBMSIDLGAD-UHFFFAOYSA-N
MW265.39 g/mol
LogP0.83
Rot. Bonds4

About 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133399807) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133399807
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESC1CC1c1nnc(NCC2CN3CCN2CC3)s1
InChIInChI=1S/C12H19N5S/c1-2-9(1)11-14-15-12(18-11)13-7-10-8-16-3-5-17(10)6-4-16/h9-10H,1-8H2,(H,13,15)
InChIKeyAVOKHBMSIDLGAD-UHFFFAOYSA-N
XLogP0.83
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 133399807) is 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is C1CC1c1nnc(NCC2CN3CCN2CC3)s1.
What is the InChIKey of 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AVOKHBMSIDLGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-2-9(1)11-14-15-12(18-11)13-7-10-8-16-3-5-17(10)6-4-16/h9-10H,1-8H2,(H,13,15).
What are the key properties of 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 265.39 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133399807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).