N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C12H21N3OS — CID 103167285

IUPACN-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(CC2CC(OCC)C2)s1
InChIInChI=1S/C12H21N3OS/c1-3-13-8-12-15-14-11(17-12)7-9-5-10(6-9)16-4-2/h9-10,13H,3-8H2,1-2H3
InChIKeyFGFKMRUJLAZYDU-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.01
Rot. Bonds7

About N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 103167285) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID103167285
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(CC2CC(OCC)C2)s1
InChIInChI=1S/C12H21N3OS/c1-3-13-8-12-15-14-11(17-12)7-9-5-10(6-9)16-4-2/h9-10,13H,3-8H2,1-2H3
InChIKeyFGFKMRUJLAZYDU-UHFFFAOYSA-N
XLogP2.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 103167285) is N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(CC2CC(OCC)C2)s1.
What is the InChIKey of N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is FGFKMRUJLAZYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-13-8-12-15-14-11(17-12)7-9-5-10(6-9)16-4-2/h9-10,13H,3-8H2,1-2H3.
What are the key properties of N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 255.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 103167285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).