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

C15H27N3OS — CID 80620140

IUPACN-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCCC1CCCC(Oc2nnc(CNCC(C)C)s2)C1
InChIInChI=1S/C15H27N3OS/c1-4-12-6-5-7-13(8-12)19-15-18-17-14(20-15)10-16-9-11(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyYCRKZUTZBHOMAH-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.63
Rot. Bonds7

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

N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 80620140) 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-1-amine.

Molecular Properties

Compound NameN-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID80620140
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-1-amine
SMILESCCC1CCCC(Oc2nnc(CNCC(C)C)s2)C1
InChIInChI=1S/C15H27N3OS/c1-4-12-6-5-7-13(8-12)19-15-18-17-14(20-15)10-16-9-11(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyYCRKZUTZBHOMAH-UHFFFAOYSA-N
XLogP3.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.63
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-1-amine?
The IUPAC name of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 80620140) is N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is CCC1CCCC(Oc2nnc(CNCC(C)C)s2)C1.
What is the InChIKey of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YCRKZUTZBHOMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-4-12-6-5-7-13(8-12)19-15-18-17-14(20-15)10-16-9-11(2)3/h11-13,16H,4-10H2,1-3H3.
What are the key properties of N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(3-ethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 3.63, 7 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-1-amine is sourced from PubChem (CID 80620140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).