N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine

C₁₅H₁₈N₂S — CID 114003116

About N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine

N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine (PubChem CID 114003116) has the molecular formula C₁₅H₁₈N₂S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine
• PubChem CID: 114003116
• Molecular Formula: C₁₅H₁₈N₂S
• Molecular Weight: 258.39 g/mol
• Exact Mass: 258.12
• IUPAC Name: N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine
• SMILES: c1nc2ccc(NCC3CC4CCC3C4)cc2s1
• InChI: InChI=1S/C15H18N2S/c1-2-11-5-10(1)6-12(11)8-16-13-3-4-14-15(7-13)18-9-17-14/h3-4,7,9-12,16H,1-2,5-6,8H2
• InChIKey: KFIGXZXPURTRAD-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.39
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine?

The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine (CID 114003116) is N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine?

The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine is c1nc2ccc(NCC3CC4CCC3C4)cc2s1.

What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine?

The InChIKey is KFIGXZXPURTRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-2-11-5-10(1)6-12(11)8-16-13-3-4-14-15(7-13)18-9-17-14/h3-4,7,9-12,16H,1-2,5-6,8H2.

What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine?

N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine has a molecular weight of 258.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 114003116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114003116 — identifiers, structure, computed properties (public domain)

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