N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine

C17H22N2OS — CID 65295134

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCc2nc3ccccc3s2)C12CCC2
InChIInChI=1S/C17H22N2OS/c1-2-20-15-10-14(17(15)8-5-9-17)18-11-16-19-12-6-3-4-7-13(12)21-16/h3-4,6-7,14-15,18H,2,5,8-11H2,1H3
InChIKeyLKPUALQARRIIJV-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.73
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 65295134) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID65295134
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCc2nc3ccccc3s2)C12CCC2
InChIInChI=1S/C17H22N2OS/c1-2-20-15-10-14(17(15)8-5-9-17)18-11-16-19-12-6-3-4-7-13(12)21-16/h3-4,6-7,14-15,18H,2,5,8-11H2,1H3
InChIKeyLKPUALQARRIIJV-UHFFFAOYSA-N
XLogP3.73
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-N-[(2-ethylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294485
N-[(2-chlorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295569
3-ethoxy-N-[(2-fluorophenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295573
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
N-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethylcyclopentan-1-amine
CID 80692058
N-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501242
3-ethoxy-N-(2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65295229
3-ethoxy-N-(3-phenylpropyl)spiro[3.4]octan-1-amine
CID 64864412
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 65294569
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine
CID 79942790
(1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine
CID 99820365
N-(1,3-benzothiazol-2-ylmethyl)-3,3,5-trimethylcyclohexan-1-amine
CID 43080809

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine (CID 65295134) is N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine is CCOC1CC(NCc2nc3ccccc3s2)C12CCC2.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is LKPUALQARRIIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-20-15-10-14(17(15)8-5-9-17)18-11-16-19-12-6-3-4-7-13(12)21-16/h3-4,6-7,14-15,18H,2,5,8-11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 302.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 65295134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).