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

C12H21N3OS — CID 103558524

IUPACN-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(CC2(OC)CCC2)s1
InChIInChI=1S/C12H21N3OS/c1-3-7-13-9-11-15-14-10(17-11)8-12(16-2)5-4-6-12/h13H,3-9H2,1-2H3
InChIKeyZTKHOYVIDHXURI-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.15
Rot. Bonds7

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

N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 103558524) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID103558524
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(CC2(OC)CCC2)s1
InChIInChI=1S/C12H21N3OS/c1-3-7-13-9-11-15-14-10(17-11)8-12(16-2)5-4-6-12/h13H,3-9H2,1-2H3
InChIKeyZTKHOYVIDHXURI-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

2-iodo-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558163
2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558504
N-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 103213337
N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623506
N-[(5-heptan-4-yl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 82988154
N-[[2-(1-methoxycyclobutyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116727622
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
N-[[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 81100431
N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 103285442
5-amino-2-[(1-methoxycyclobutyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 103560662
1-methoxy-1-propylcyclobutane
CID 118668756
2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 114877363

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 103558524) is N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(CC2(OC)CCC2)s1.
What is the InChIKey of N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is ZTKHOYVIDHXURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-7-13-9-11-15-14-10(17-11)8-12(16-2)5-4-6-12/h13H,3-9H2,1-2H3.
What are the key properties of N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 255.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 103558524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).