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

C15H27N3OS — CID 103167275

IUPAC3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCCOC1CC(Cc2nnc(CCCNC(C)C)s2)C1
InChIInChI=1S/C15H27N3OS/c1-4-19-13-8-12(9-13)10-15-18-17-14(20-15)6-5-7-16-11(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyJNISAKZJJQMYLT-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.83
Rot. Bonds9

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

3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 103167275) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID103167275
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCCOC1CC(Cc2nnc(CCCNC(C)C)s2)C1
InChIInChI=1S/C15H27N3OS/c1-4-19-13-8-12(9-13)10-15-18-17-14(20-15)6-5-7-16-11(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyJNISAKZJJQMYLT-UHFFFAOYSA-N
XLogP2.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yloxycyclobutan-1-amine
CID 126813780
(1S)-1-[5-[[3-(methylamino)cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 121450967
N-ethyl-1-[5-(2,4,5-trimethyloxolan-3-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 65704331
N-[1-[5-(2,4,5-trimethyloxolan-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 65704977
N-[1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 65705160
N-[[5-(2,4,5-trimethyloxolan-3-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 65705445
N-[1-[5-(oxan-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 65705756
N-[2-[5-(2,4,5-trimethyloxolan-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine
CID 65716309
N-methyl-1-[5-(2,4,5-trimethyloxolan-3-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 65716369
N-[2-[5-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 65716882
N-[2-[5-(2,4,5-trimethyloxolan-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 65717080
N-[2-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 65717273

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 103167275) is 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine is CCOC1CC(Cc2nnc(CCCNC(C)C)s2)C1.
What is the InChIKey of 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is JNISAKZJJQMYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-4-19-13-8-12(9-13)10-15-18-17-14(20-15)6-5-7-16-11(2)3/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 103167275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).