1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine

C17H24N2S — CID 81025561

IUPAC1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine
SMILESCNCC1CCCCCC1Cc1nc2ccccc2s1
InChIInChI=1S/C17H24N2S/c1-18-12-14-8-4-2-3-7-13(14)11-17-19-15-9-5-6-10-16(15)20-17/h5-6,9-10,13-14,18H,2-4,7-8,11-12H2,1H3
InChIKeyHWQJPXDXTIFSGO-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.25
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine

1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine (PubChem CID 81025561) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine
PubChem CID81025561
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine
SMILESCNCC1CCCCCC1Cc1nc2ccccc2s1
InChIInChI=1S/C17H24N2S/c1-18-12-14-8-4-2-3-7-13(14)11-17-19-15-9-5-6-10-16(15)20-17/h5-6,9-10,13-14,18H,2-4,7-8,11-12H2,1H3
InChIKeyHWQJPXDXTIFSGO-UHFFFAOYSA-N
XLogP4.25
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-N-propylcyclopentan-1-amine
CID 79818538
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
3-(1,3-benzothiazol-2-ylmethyl)-2-methylcyclopentan-1-ol
CID 79818705
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylcyclopentyl)methanamine
CID 107417972
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N-methylcyclohexan-1-amine
CID 104631488
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
2-[(3-chlorocycloheptyl)methyl]-1,3-benzothiazole
CID 79819037
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-[(4-bromothiolan-3-yl)methyl]-1,3-benzothiazole
CID 104631746

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine (CID 81025561) is 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine is CNCC1CCCCCC1Cc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine?
The InChIKey is HWQJPXDXTIFSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-18-12-14-8-4-2-3-7-13(14)11-17-19-15-9-5-6-10-16(15)20-17/h5-6,9-10,13-14,18H,2-4,7-8,11-12H2,1H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine?
1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine has a molecular weight of 288.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylmethyl)cycloheptyl]-N-methylmethanamine is sourced from PubChem (CID 81025561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).