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

C13H23N3OS — CID 80620225

IUPACN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OC2CCC(C)C(C)C2)s1
InChIInChI=1S/C13H23N3OS/c1-4-14-8-12-15-16-13(18-12)17-11-6-5-9(2)10(3)7-11/h9-11,14H,4-8H2,1-3H3
InChIKeyGPTNNLRJPHZEAN-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.85
Rot. Bonds5

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

N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80620225) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80620225
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OC2CCC(C)C(C)C2)s1
InChIInChI=1S/C13H23N3OS/c1-4-14-8-12-15-16-13(18-12)17-11-6-5-9(2)10(3)7-11/h9-11,14H,4-8H2,1-3H3
InChIKeyGPTNNLRJPHZEAN-UHFFFAOYSA-N
XLogP2.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80620225) is N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(OC2CCC(C)C(C)C2)s1.
What is the InChIKey of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is GPTNNLRJPHZEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-14-8-12-15-16-13(18-12)17-11-6-5-9(2)10(3)7-11/h9-11,14H,4-8H2,1-3H3.
What are the key properties of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 269.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80620225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).