[2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate

C25H33N5O4S2 — CID 11541433

IUPAC[2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate
SMILESCCNCCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)CCC4CCNCC4)sc3c2)cc1
InChIInChI=1S/C25H33N5O4S2/c1-2-26-15-16-28-19-4-7-21(8-5-19)36(32,33)34-20-6-9-22-23(17-20)35-25(29-22)30-24(31)10-3-18-11-13-27-14-12-18/h4-9,17-18,26-28H,2-3,10-16H2,1H3,(H,29,30,31)
InChIKeyGCHKKMSJHMPVQF-UHFFFAOYSA-N
MW531.70 g/mol
LogP3.80
Rot. Bonds12

About [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate

[2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate (PubChem CID 11541433) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate.

Molecular Properties

Compound Name[2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate
PubChem CID11541433
Molecular FormulaC25H33N5O4S2
Molecular Weight531.70 g/mol
Exact Mass531.20
IUPAC Name[2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate
SMILESCCNCCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)CCC4CCNCC4)sc3c2)cc1
InChIInChI=1S/C25H33N5O4S2/c1-2-26-15-16-28-19-4-7-21(8-5-19)36(32,33)34-20-6-9-22-23(17-20)35-25(29-22)30-24(31)10-3-18-11-13-27-14-12-18/h4-9,17-18,26-28H,2-3,10-16H2,1H3,(H,29,30,31)
InChIKeyGCHKKMSJHMPVQF-UHFFFAOYSA-N
XLogP3.80
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate with MolForge

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Related Compounds

[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123372
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
[2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride
CID 11512778
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
N-(4-methylsulfonylphenyl)-3-piperidin-4-ylpropanamide
CID 62211718
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119669352
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
N-(6-bromo-1,3-benzothiazol-2-yl)-3-cyclohexylpropanamide
CID 5176965
N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]-2-(piperidin-4-ylamino)acetamide
CID 175748168
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996

Frequently Asked Questions

What is the IUPAC name of [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate?
The IUPAC name of [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate (CID 11541433) is [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate.
What is the SMILES notation for [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate?
The canonical SMILES for [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate is CCNCCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)CCC4CCNCC4)sc3c2)cc1.
What is the InChIKey of [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate?
The InChIKey is GCHKKMSJHMPVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-2-26-15-16-28-19-4-7-21(8-5-19)36(32,33)34-20-6-9-22-23(17-20)35-25(29-22)30-24(31)10-3-18-11-13-27-14-12-18/h4-9,17-18,26-28H,2-3,10-16H2,1H3,(H,29,30,31).
What are the key properties of [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate?
[2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate has a molecular weight of 531.70 g/mol, XLogP of 3.80, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate is sourced from PubChem (CID 11541433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).