3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine

C15H27N3S — CID 114459300

IUPAC3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(CC2CCCCCC2)s1
InChIInChI=1S/C15H27N3S/c1-2-16-11-7-10-14-17-18-15(19-14)12-13-8-5-3-4-6-9-13/h13,16H,2-12H2,1H3
InChIKeyXOQFIRIIDBZKEE-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.59
Rot. Bonds7

About 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine

3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 114459300) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID114459300
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(CC2CCCCCC2)s1
InChIInChI=1S/C15H27N3S/c1-2-16-11-7-10-14-17-18-15(19-14)12-13-8-5-3-4-6-9-13/h13,16H,2-12H2,1H3
InChIKeyXOQFIRIIDBZKEE-UHFFFAOYSA-N
XLogP3.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole
CID 114459289
3-[5-(dicyclopropylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 112745188
N-(2-methoxyethyl)-3-[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 83138106
3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 107185500
N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 83135373
N-ethyl-3-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 103022742
3-[5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 103167275
N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine
CID 135231942
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyclohexylacetamide
CID 52896832
N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 113422543
2-cyclopentyl-N-ethylethanamine;hydrochloride
CID 3028141
N-[3-[5-(cyclohexylmethyl)-1,3,4-oxadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 62164255

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (CID 114459300) is 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1nnc(CC2CCCCCC2)s1.
What is the InChIKey of 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is XOQFIRIIDBZKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-2-16-11-7-10-14-17-18-15(19-14)12-13-8-5-3-4-6-9-13/h13,16H,2-12H2,1H3.
What are the key properties of 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 114459300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).