trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine

C13H23N3S — CID 129446199

IUPACtrans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine
SMILESCCc1nnc(CN(C)[C@@H]2CCCC[C@H]2C)s1
InChIInChI=1S/C13H23N3S/c1-4-12-14-15-13(17-12)9-16(3)11-8-6-5-7-10(11)2/h10-11H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyOPJXESHWJGVLPU-GHMZBOCLSA-N
MW253.41 g/mol
LogP3.11
Rot. Bonds4

About trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine

trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine (PubChem CID 129446199) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine
PubChem CID129446199
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Nametrans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine
SMILESCCc1nnc(CN(C)[C@@H]2CCCC[C@H]2C)s1
InChIInChI=1S/C13H23N3S/c1-4-12-14-15-13(17-12)9-16(3)11-8-6-5-7-10(11)2/h10-11H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyOPJXESHWJGVLPU-GHMZBOCLSA-N
XLogP3.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine (CID 129446199) is trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine is CCc1nnc(CN(C)[C@@H]2CCCC[C@H]2C)s1.
What is the InChIKey of trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine?
The InChIKey is OPJXESHWJGVLPU-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-12-14-15-13(17-12)9-16(3)11-8-6-5-7-10(11)2/h10-11H,4-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine?
trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 129446199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).