6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride

C15H23Cl2N3O2S — CID 154897007

IUPAC6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
SMILESCN(Cc1nc2ccccc2s1)CC1(O)CNCCOC1.Cl.Cl
InChIInChI=1S/C15H21N3O2S.2ClH/c1-18(10-15(19)9-16-6-7-20-11-15)8-14-17-12-4-2-3-5-13(12)21-14;;/h2-5,16,19H,6-11H2,1H3;2*1H
InChIKeyHKEQMWZUVDACBE-UHFFFAOYSA-N
MW380.34 g/mol
LogP1.92
Rot. Bonds4

About 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride

6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride (PubChem CID 154897007) has the molecular formula C15H23Cl2N3O2S and a molecular weight of 380.34 g/mol. Its IUPAC name is 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride.

Molecular Properties

Compound Name6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
PubChem CID154897007
Molecular FormulaC15H23Cl2N3O2S
Molecular Weight380.34 g/mol
Exact Mass379.09
IUPAC Name6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
SMILESCN(Cc1nc2ccccc2s1)CC1(O)CNCCOC1.Cl.Cl
InChIInChI=1S/C15H21N3O2S.2ClH/c1-18(10-15(19)9-16-6-7-20-11-15)8-14-17-12-4-2-3-5-13(12)21-14;;/h2-5,16,19H,6-11H2,1H3;2*1H
InChIKeyHKEQMWZUVDACBE-UHFFFAOYSA-N
XLogP1.92
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride with MolForge

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Related Compounds

(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol
CID 98774609
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol
CID 103982930
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 119835338
6-[(2-fluorophenyl)methyl]-1,4-oxazepan-6-ol;hydrochloride
CID 68534671
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclobutan-1-ol
CID 103564355

Frequently Asked Questions

What is the IUPAC name of 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The IUPAC name of 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride (CID 154897007) is 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride.
What is the SMILES notation for 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The canonical SMILES for 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride is CN(Cc1nc2ccccc2s1)CC1(O)CNCCOC1.Cl.Cl.
What is the InChIKey of 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The InChIKey is HKEQMWZUVDACBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.2ClH/c1-18(10-15(19)9-16-6-7-20-11-15)8-14-17-12-4-2-3-5-13(12)21-14;;/h2-5,16,19H,6-11H2,1H3;2*1H.
What are the key properties of 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride has a molecular weight of 380.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride is sourced from PubChem (CID 154897007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).