N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride

C26H36ClN3O3S — CID 44929762

IUPACN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
SMILESCCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OCC)cc3s2)cc1.Cl
InChIInChI=1S/C26H35N3O3S.ClH/c1-5-7-8-18-32-21-12-10-20(11-13-21)25(30)29(17-9-16-28(3)4)26-27-23-15-14-22(31-6-2)19-24(23)33-26;/h10-15,19H,5-9,16-18H2,1-4H3;1H
InChIKeyAYBBEYLLZHHDDC-UHFFFAOYSA-N
MW506.11 g/mol
LogP6.28
Rot. Bonds13

About N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride (PubChem CID 44929762) has the molecular formula C26H36ClN3O3S and a molecular weight of 506.11 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
PubChem CID44929762
Molecular FormulaC26H36ClN3O3S
Molecular Weight506.11 g/mol
Exact Mass505.22
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
SMILESCCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OCC)cc3s2)cc1.Cl
InChIInChI=1S/C26H35N3O3S.ClH/c1-5-7-8-18-32-21-12-10-20(11-13-21)25(30)29(17-9-16-28(3)4)26-27-23-15-14-22(31-6-2)19-24(23)33-26;/h10-15,19H,5-9,16-18H2,1-4H3;1H
InChIKeyAYBBEYLLZHHDDC-UHFFFAOYSA-N
XLogP6.28
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.11
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide;hydrochloride
CID 44929710
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347011
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799048
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513
N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923336

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride (CID 44929762) is N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride is CCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OCC)cc3s2)cc1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride?
The InChIKey is AYBBEYLLZHHDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S.ClH/c1-5-7-8-18-32-21-12-10-20(11-13-21)25(30)29(17-9-16-28(3)4)26-27-23-15-14-22(31-6-2)19-24(23)33-26;/h10-15,19H,5-9,16-18H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride has a molecular weight of 506.11 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride is sourced from PubChem (CID 44929762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).