6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride

C15H27Cl2N3O2S — CID 154896957

IUPAC6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
SMILESCl.Cl.OC1(CNCCc2nc3c(s2)CCCC3)CNCCOC1
InChIInChI=1S/C15H25N3O2S.2ClH/c19-15(10-17-7-8-20-11-15)9-16-6-5-14-18-12-3-1-2-4-13(12)21-14;;/h16-17,19H,1-11H2;2*1H
InChIKeyITDLERDJNPHHRZ-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.35
Rot. Bonds5

About 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride

6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride (PubChem CID 154896957) has the molecular formula C15H27Cl2N3O2S and a molecular weight of 384.37 g/mol. Its IUPAC name is 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride.

Molecular Properties

Compound Name6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
PubChem CID154896957
Molecular FormulaC15H27Cl2N3O2S
Molecular Weight384.37 g/mol
Exact Mass383.12
IUPAC Name6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
SMILESCl.Cl.OC1(CNCCc2nc3c(s2)CCCC3)CNCCOC1
InChIInChI=1S/C15H25N3O2S.2ClH/c19-15(10-17-7-8-20-11-15)9-16-6-5-14-18-12-3-1-2-4-13(12)21-14;;/h16-17,19H,1-11H2;2*1H
InChIKeyITDLERDJNPHHRZ-UHFFFAOYSA-N
XLogP1.35
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The IUPAC name of 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride (CID 154896957) is 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride.
What is the SMILES notation for 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The canonical SMILES for 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride is Cl.Cl.OC1(CNCCc2nc3c(s2)CCCC3)CNCCOC1.
What is the InChIKey of 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The InChIKey is ITDLERDJNPHHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.2ClH/c19-15(10-17-7-8-20-11-15)9-16-6-5-14-18-12-3-1-2-4-13(12)21-14;;/h16-17,19H,1-11H2;2*1H.
What are the key properties of 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride has a molecular weight of 384.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride is sourced from PubChem (CID 154896957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).