N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C14H21N3S — CID 114097253

IUPACN-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCNCCCc1nnc(C2C3C4CCC(C4)C23)s1
InChIInChI=1S/C14H21N3S/c1-15-6-2-3-10-16-17-14(18-10)13-11-8-4-5-9(7-8)12(11)13/h8-9,11-13,15H,2-7H2,1H3
InChIKeyCJEMMSZXACHQQC-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.45
Rot. Bonds5

About N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 114097253) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID114097253
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCNCCCc1nnc(C2C3C4CCC(C4)C23)s1
InChIInChI=1S/C14H21N3S/c1-15-6-2-3-10-16-17-14(18-10)13-11-8-4-5-9(7-8)12(11)13/h8-9,11-13,15H,2-7H2,1H3
InChIKeyCJEMMSZXACHQQC-UHFFFAOYSA-N
XLogP2.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.45
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

3-[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107185508
3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 107185500
N-methyl-2-[5-(thian-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80595699
2-methyl-N-[3-[5-(5-methyloxolan-2-yl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
CID 81326879
2-[5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 107185607
3-(2-cyclopropyl-4,6-dimethylpyrimidin-5-yl)-N-methylpropan-1-amine
CID 55134669
N-[[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 81100431
3-[2-(4,4-dimethylcyclohexyl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine
CID 65389885
3-[4,6-dimethyl-2-(thian-2-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
CID 80637394
2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
CID 107185456
N-methyl-3-[2-(oxan-4-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 115090291
3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 114459300

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 114097253) is N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is CNCCCc1nnc(C2C3C4CCC(C4)C23)s1.
What is the InChIKey of N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is CJEMMSZXACHQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-15-6-2-3-10-16-17-14(18-10)13-11-8-4-5-9(7-8)12(11)13/h8-9,11-13,15H,2-7H2,1H3.
What are the key properties of N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 263.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 114097253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).