N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine

C₁₇H₂₂N₂OS — CID 104631888

About N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine

N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine (PubChem CID 104631888) has the molecular formula C₁₇H₂₂N₂OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine.

Molecular Properties

• Compound Name: N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine
• PubChem CID: 104631888
• Molecular Formula: C₁₇H₂₂N₂OS
• Molecular Weight: 302.44 g/mol
• Exact Mass: 302.15
• IUPAC Name: N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine
• SMILES: c1ccc2sc(CC3(CNC4CC4)CCOCC3)nc2c1
• InChI: InChI=1S/C17H22N2OS/c1-2-4-15-14(3-1)19-16(21-15)11-17(7-9-20-10-8-17)12-18-13-5-6-13/h1-4,13,18H,5-12H2
• InChIKey: FFMLYHSMACDALE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine?

The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine (CID 104631888) is N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine.

What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine?

The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine is c1ccc2sc(CC3(CNC4CC4)CCOCC3)nc2c1.

What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine?

The InChIKey is FFMLYHSMACDALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-4-15-14(3-1)19-16(21-15)11-17(7-9-20-10-8-17)12-18-13-5-6-13/h1-4,13,18H,5-12H2.

What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine?

N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine has a molecular weight of 302.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 104631888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 104631888 — identifiers, structure, computed properties (public domain)

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