[2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride

C27H35ClN6O4S2 — CID 11512778

IUPAC[2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride
SMILESCl.NCCCCCCCC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCCn4ccnc4)cc3)cc2s1
InChIInChI=1S/C27H34N6O4S2.ClH/c28-14-5-3-1-2-4-7-26(34)32-27-31-24-13-10-22(19-25(24)38-27)37-39(35,36)23-11-8-21(9-12-23)30-15-6-17-33-18-16-29-20-33;/h8-13,16,18-20,30H,1-7,14-15,17,28H2,(H,31,32,34);1H
InChIKeyGNAVVSCBUMSKEE-UHFFFAOYSA-N
MW607.20 g/mol
LogP5.42
Rot. Bonds16

About [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride

[2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride (PubChem CID 11512778) has the molecular formula C27H35ClN6O4S2 and a molecular weight of 607.20 g/mol. Its IUPAC name is [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride.

Molecular Properties

Compound Name[2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride
PubChem CID11512778
Molecular FormulaC27H35ClN6O4S2
Molecular Weight607.20 g/mol
Exact Mass606.18
IUPAC Name[2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride
SMILESCl.NCCCCCCCC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCCn4ccnc4)cc3)cc2s1
InChIInChI=1S/C27H34N6O4S2.ClH/c28-14-5-3-1-2-4-7-26(34)32-27-31-24-13-10-22(19-25(24)38-27)37-39(35,36)23-11-8-21(9-12-23)30-15-6-17-33-18-16-29-20-33;/h8-13,16,18-20,30H,1-7,14-15,17,28H2,(H,31,32,34);1H
InChIKeyGNAVVSCBUMSKEE-UHFFFAOYSA-N
XLogP5.42
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.20
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate
CID 11541433
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-imidazol-1-ylbutanamide
CID 46969162
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrol-1-ylpropanamide
CID 3237471
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
CID 5081796
6-acetamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 78799553
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890

Frequently Asked Questions

What is the IUPAC name of [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride?
The IUPAC name of [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride (CID 11512778) is [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride.
What is the SMILES notation for [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride?
The canonical SMILES for [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride is Cl.NCCCCCCCC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCCn4ccnc4)cc3)cc2s1.
What is the InChIKey of [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride?
The InChIKey is GNAVVSCBUMSKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S2.ClH/c28-14-5-3-1-2-4-7-26(34)32-27-31-24-13-10-22(19-25(24)38-27)37-39(35,36)23-11-8-21(9-12-23)30-15-6-17-33-18-16-29-20-33;/h8-13,16,18-20,30H,1-7,14-15,17,28H2,(H,31,32,34);1H.
What are the key properties of [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride?
[2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride has a molecular weight of 607.20 g/mol, XLogP of 5.42, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate;hydrochloride is sourced from PubChem (CID 11512778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).