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

C12H21N3O2S — CID 80620488

IUPACN-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(OCC2CCOCC2)s1
InChIInChI=1S/C12H21N3O2S/c1-9(2)13-7-11-14-15-12(18-11)17-8-10-3-5-16-6-4-10/h9-10,13H,3-8H2,1-2H3
InChIKeyLACVJXCIQLELQE-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.84
Rot. Bonds6

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

N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80620488) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80620488
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(OCC2CCOCC2)s1
InChIInChI=1S/C12H21N3O2S/c1-9(2)13-7-11-14-15-12(18-11)17-8-10-3-5-16-6-4-10/h9-10,13H,3-8H2,1-2H3
InChIKeyLACVJXCIQLELQE-UHFFFAOYSA-N
XLogP1.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80619946
N-[[5-(cyclopropylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623626
N-[[5-(cyclopropylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80623934
N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620142
N-[[5-(3,5-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620861
N-[[5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623959
N-[[6-methyl-3-(oxan-4-ylmethoxy)-2-pyridinyl]methyl]propan-2-amine
CID 79151236
2-methyl-N-[[5-(oxan-2-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80624652
N-[[2-(oxan-4-ylmethoxy)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 113378047
N-[[5-[2-[di(propan-2-yl)amino]ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 115505764
N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine
CID 80623503
N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 83135568

Frequently Asked Questions

What is the IUPAC name of N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80620488) is N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(OCC2CCOCC2)s1.
What is the InChIKey of N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is LACVJXCIQLELQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9(2)13-7-11-14-15-12(18-11)17-8-10-3-5-16-6-4-10/h9-10,13H,3-8H2,1-2H3.
What are the key properties of N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 271.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(oxan-4-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80620488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).