N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine

C13H20N2S — CID 167081225

IUPACN-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine
SMILESCNCC1CC(c2scnc2C)C2CC1C2
InChIInChI=1S/C13H20N2S/c1-8-13(16-7-15-8)12-5-11(6-14-2)9-3-10(12)4-9/h7,9-12,14H,3-6H2,1-2H3
InChIKeyJHCFUUNTDHLONU-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.80
Rot. Bonds3

About N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine

N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine (PubChem CID 167081225) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine
PubChem CID167081225
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine
SMILESCNCC1CC(c2scnc2C)C2CC1C2
InChIInChI=1S/C13H20N2S/c1-8-13(16-7-15-8)12-5-11(6-14-2)9-3-10(12)4-9/h7,9-12,14H,3-6H2,1-2H3
InChIKeyJHCFUUNTDHLONU-UHFFFAOYSA-N
XLogP2.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine?
The IUPAC name of N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine (CID 167081225) is N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine?
The canonical SMILES for N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine is CNCC1CC(c2scnc2C)C2CC1C2.
What is the InChIKey of N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine?
The InChIKey is JHCFUUNTDHLONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-8-13(16-7-15-8)12-5-11(6-14-2)9-3-10(12)4-9/h7,9-12,14H,3-6H2,1-2H3.
What are the key properties of N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine?
N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine has a molecular weight of 236.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-bicyclo[3.1.1]heptanyl]methanamine is sourced from PubChem (CID 167081225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).