N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine

C15H27N3OS — CID 80620223

IUPACN-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCCC1CCCC(Oc2nnc(CNC(C)(C)C)s2)C1
InChIInChI=1S/C15H27N3OS/c1-5-11-7-6-8-12(9-11)19-14-18-17-13(20-14)10-16-15(2,3)4/h11-12,16H,5-10H2,1-4H3
InChIKeyNLUUMUMFZVDJCO-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.77
Rot. Bonds5

About N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine

N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 80620223) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID80620223
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC NameN-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCCC1CCCC(Oc2nnc(CNC(C)(C)C)s2)C1
InChIInChI=1S/C15H27N3OS/c1-5-11-7-6-8-12(9-11)19-14-18-17-13(20-14)10-16-15(2,3)4/h11-12,16H,5-10H2,1-4H3
InChIKeyNLUUMUMFZVDJCO-UHFFFAOYSA-N
XLogP3.77
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 80620223) is N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is CCC1CCCC(Oc2nnc(CNC(C)(C)C)s2)C1.
What is the InChIKey of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is NLUUMUMFZVDJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-5-11-7-6-8-12(9-11)19-14-18-17-13(20-14)10-16-15(2,3)4/h11-12,16H,5-10H2,1-4H3.
What are the key properties of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 297.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 80620223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).