5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one

C28H39N3O3S — CID 22905995

IUPAC5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCCCN(CCCCCCNCCc1ccc2sc(=O)[nH]c2c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H39N3O3S/c1-2-16-31(22-9-10-23-21(19-22)8-11-25(32)27(23)33)17-6-4-3-5-14-29-15-13-20-7-12-26-24(18-20)30-28(34)35-26/h7-8,11-12,18,22,29,32-33H,2-6,9-10,13-17,19H2,1H3,(H,30,34)
InChIKeyZUAWVCMOVDQZJB-UHFFFAOYSA-N
MW497.71 g/mol
LogP4.96
Rot. Bonds13

About 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one

5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 22905995) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID22905995
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Name5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCCCN(CCCCCCNCCc1ccc2sc(=O)[nH]c2c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H39N3O3S/c1-2-16-31(22-9-10-23-21(19-22)8-11-25(32)27(23)33)17-6-4-3-5-14-29-15-13-20-7-12-26-24(18-20)30-28(34)35-26/h7-8,11-12,18,22,29,32-33H,2-6,9-10,13-17,19H2,1H3,(H,30,34)
InChIKeyZUAWVCMOVDQZJB-UHFFFAOYSA-N
XLogP4.96
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
CID 22906163
6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
CID 23224875
5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 22877927
(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877944
(6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
CID 22878008
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906017
(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877949
(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
CID 70066132
N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide
CID 22906044
(6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877973
6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 22906129
6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22905967

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 22905995) is 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one is CCCN(CCCCCCNCCc1ccc2sc(=O)[nH]c2c1)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ZUAWVCMOVDQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-2-16-31(22-9-10-23-21(19-22)8-11-25(32)27(23)33)17-6-4-3-5-14-29-15-13-20-7-12-26-24(18-20)30-28(34)35-26/h7-8,11-12,18,22,29,32-33H,2-6,9-10,13-17,19H2,1H3,(H,30,34).
What are the key properties of 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one?
5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 497.71 g/mol, XLogP of 4.96, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 22905995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).