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

C15H27N3OS — CID 80619959

IUPACN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(OC2CCC(C)C(C)C2)s1
InChIInChI=1S/C15H27N3OS/c1-10(2)8-16-9-14-17-18-15(20-14)19-13-6-5-11(3)12(4)7-13/h10-13,16H,5-9H2,1-4H3
InChIKeyUWBHDOROLAMMHC-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.49
Rot. Bonds6

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

N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 80619959) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID80619959
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC NameN-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(OC2CCC(C)C(C)C2)s1
InChIInChI=1S/C15H27N3OS/c1-10(2)8-16-9-14-17-18-15(20-14)19-13-6-5-11(3)12(4)7-13/h10-13,16H,5-9H2,1-4H3
InChIKeyUWBHDOROLAMMHC-UHFFFAOYSA-N
XLogP3.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.49
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]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 80619959) is N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nnc(OC2CCC(C)C(C)C2)s1.
What is the InChIKey of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is UWBHDOROLAMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-10(2)8-16-9-14-17-18-15(20-14)19-13-6-5-11(3)12(4)7-13/h10-13,16H,5-9H2,1-4H3.
What are the key properties of N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 3.49, 6 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]-2-methylpropan-1-amine is sourced from PubChem (CID 80619959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).