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

C22H33N3O2S — CID 155522454

IUPAC4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol
SMILESCCCN(CCCCCc1ccc(O)c(OC)c1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C22H33N3O2S/c1-3-12-25(17-9-10-18-21(15-17)28-22(23)24-18)13-6-4-5-7-16-8-11-19(26)20(14-16)27-2/h8,11,14,17,26H,3-7,9-10,12-13,15H2,1-2H3,(H2,23,24)/t17-/m0/s1
InChIKeyPXPHOMJZPNVWMG-KRWDZBQOSA-N
MW403.59 g/mol
LogP4.42
Rot. Bonds10

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

4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol (PubChem CID 155522454) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol
PubChem CID155522454
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol
SMILESCCCN(CCCCCc1ccc(O)c(OC)c1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C22H33N3O2S/c1-3-12-25(17-9-10-18-21(15-17)28-22(23)24-18)13-6-4-5-7-16-8-11-19(26)20(14-16)27-2/h8,11,14,17,26H,3-7,9-10,12-13,15H2,1-2H3,(H2,23,24)/t17-/m0/s1
InChIKeyPXPHOMJZPNVWMG-KRWDZBQOSA-N
XLogP4.42
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.42
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-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol?
The IUPAC name of 4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol (CID 155522454) is 4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol.
What is the SMILES notation for 4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol?
The canonical SMILES for 4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol is CCCN(CCCCCc1ccc(O)c(OC)c1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of 4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol?
The InChIKey is PXPHOMJZPNVWMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-3-12-25(17-9-10-18-21(15-17)28-22(23)24-18)13-6-4-5-7-16-8-11-19(26)20(14-16)27-2/h8,11,14,17,26H,3-7,9-10,12-13,15H2,1-2H3,(H2,23,24)/t17-/m0/s1.
What are the key properties of 4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol?
4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol has a molecular weight of 403.59 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]pentyl]-2-methoxyphenol is sourced from PubChem (CID 155522454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).