N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride

C15H21ClFN3S — CID 120845449

IUPACN-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride
SMILESCN(Cc1nc2ccc(F)cc2s1)C1CCCNCC1.Cl
InChIInChI=1S/C15H20FN3S.ClH/c1-19(12-3-2-7-17-8-6-12)10-15-18-13-5-4-11(16)9-14(13)20-15;/h4-5,9,12,17H,2-3,6-8,10H2,1H3;1H
InChIKeyKFKFQEDYMYFMCY-UHFFFAOYSA-N
MW329.87 g/mol
LogP3.43
Rot. Bonds3

About N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride

N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride (PubChem CID 120845449) has the molecular formula C15H21ClFN3S and a molecular weight of 329.87 g/mol. Its IUPAC name is N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride
PubChem CID120845449
Molecular FormulaC15H21ClFN3S
Molecular Weight329.87 g/mol
Exact Mass329.11
IUPAC NameN-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride
SMILESCN(Cc1nc2ccc(F)cc2s1)C1CCCNCC1.Cl
InChIInChI=1S/C15H20FN3S.ClH/c1-19(12-3-2-7-17-8-6-12)10-15-18-13-5-4-11(16)9-14(13)20-15;/h4-5,9,12,17H,2-3,6-8,10H2,1H3;1H
InChIKeyKFKFQEDYMYFMCY-UHFFFAOYSA-N
XLogP3.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974386
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
N-[(5-chloro-2-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974374
6-fluoro-2-[[(2S)-2-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120839089
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-amine
CID 104974370
6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120845803
4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol
CID 107692170
1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120847090
N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine
CID 79148219
N-[[4-(difluoromethyl)phenyl]methyl]-N-methylazepan-4-amine;hydrochloride
CID 120845420
6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 120840187
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine
CID 104974295

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride?
The IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride (CID 120845449) is N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride.
What is the SMILES notation for N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride?
The canonical SMILES for N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride is CN(Cc1nc2ccc(F)cc2s1)C1CCCNCC1.Cl.
What is the InChIKey of N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride?
The InChIKey is KFKFQEDYMYFMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3S.ClH/c1-19(12-3-2-7-17-8-6-12)10-15-18-13-5-4-11(16)9-14(13)20-15;/h4-5,9,12,17H,2-3,6-8,10H2,1H3;1H.
What are the key properties of N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride?
N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride has a molecular weight of 329.87 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-N-methylazepan-4-amine;hydrochloride is sourced from PubChem (CID 120845449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).