N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine

C17H16N2S — CID 66396186

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
SMILESc1ccc2c(c1)CC2CNCc1nc2ccccc2s1
InChIInChI=1S/C17H16N2S/c1-2-6-14-12(5-1)9-13(14)10-18-11-17-19-15-7-3-4-8-16(15)20-17/h1-8,13,18H,9-11H2
InChIKeyOWBGJMAQTUPQAY-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.73
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine

N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine (PubChem CID 66396186) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
PubChem CID66396186
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
SMILESc1ccc2c(c1)CC2CNCc1nc2ccccc2s1
InChIInChI=1S/C17H16N2S/c1-2-6-14-12(5-1)9-13(14)10-18-11-17-19-15-7-3-4-8-16(15)20-17/h1-8,13,18H,9-11H2
InChIKeyOWBGJMAQTUPQAY-UHFFFAOYSA-N
XLogP3.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylcyclopentyl)methanamine
CID 107417972
N-(1,3-benzothiazol-2-ylmethyl)-1-(5-methyloxolan-2-yl)methanamine
CID 82834430
[2-(1,3-benzothiazol-2-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethyl]hydrazine
CID 105224743
N-(1,3-benzothiazol-2-ylmethyl)-1-piperidin-3-ylmethanamine
CID 80553613
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 43512900
(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95606777
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-2-(cyclopropylmethoxy)ethanamine
CID 114097893
1-[(1,3-benzothiazol-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 65111068

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine (CID 66396186) is N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine is c1ccc2c(c1)CC2CNCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine?
The InChIKey is OWBGJMAQTUPQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-2-6-14-12(5-1)9-13(14)10-18-11-17-19-15-7-3-4-8-16(15)20-17/h1-8,13,18H,9-11H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine?
N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine has a molecular weight of 280.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine is sourced from PubChem (CID 66396186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).