4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol

C23H35N3O2S — CID 155547737

IUPAC4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol
SMILESCCCN(CCCCCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C23H35N3O2S/c1-3-13-26(18-10-11-19-22(16-18)29-23(24)25-19)14-7-5-4-6-8-17-9-12-20(27)21(15-17)28-2/h9,12,15,18,27H,3-8,10-11,13-14,16H2,1-2H3,(H2,24,25)
InChIKeySDBZJKFRYKEEMJ-UHFFFAOYSA-N
MW417.62 g/mol
LogP4.81
Rot. Bonds11

About 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol

4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol (PubChem CID 155547737) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol
PubChem CID155547737
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Name4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol
SMILESCCCN(CCCCCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C23H35N3O2S/c1-3-13-26(18-10-11-19-22(16-18)29-23(24)25-19)14-7-5-4-6-8-17-9-12-20(27)21(15-17)28-2/h9,12,15,18,27H,3-8,10-11,13-14,16H2,1-2H3,(H2,24,25)
InChIKeySDBZJKFRYKEEMJ-UHFFFAOYSA-N
XLogP4.81
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
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 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol?
The IUPAC name of 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol (CID 155547737) is 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol.
What is the SMILES notation for 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol?
The canonical SMILES for 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol is CCCN(CCCCCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1.
What is the InChIKey of 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol?
The InChIKey is SDBZJKFRYKEEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-3-13-26(18-10-11-19-22(16-18)29-23(24)25-19)14-7-5-4-6-8-17-9-12-20(27)21(15-17)28-2/h9,12,15,18,27H,3-8,10-11,13-14,16H2,1-2H3,(H2,24,25).
What are the key properties of 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol?
4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol has a molecular weight of 417.62 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]hexyl]-2-methoxyphenol is sourced from PubChem (CID 155547737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).