N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide

C25H33N3O4S — CID 41344229

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3cc(OC)c(OC)cc3s2)cc1
InChIInChI=1S/C25H33N3O4S/c1-6-7-8-15-32-19-11-9-18(10-12-19)24(29)28(14-13-27(2)3)25-26-20-16-21(30-4)22(31-5)17-23(20)33-25/h9-12,16-17H,6-8,13-15H2,1-5H3
InChIKeyQAVITCBEVBFXBX-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.09
Rot. Bonds12

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide (PubChem CID 41344229) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide
PubChem CID41344229
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3cc(OC)c(OC)cc3s2)cc1
InChIInChI=1S/C25H33N3O4S/c1-6-7-8-15-32-19-11-9-18(10-12-19)24(29)28(14-13-27(2)3)25-26-20-16-21(30-4)22(31-5)17-23(20)33-25/h9-12,16-17H,6-8,13-15H2,1-5H3
InChIKeyQAVITCBEVBFXBX-UHFFFAOYSA-N
XLogP5.09
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41346031
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513
3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44894524
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958965
N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923336
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 43960022
4-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964021
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43960070

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide (CID 41344229) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3cc(OC)c(OC)cc3s2)cc1.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide?
The InChIKey is QAVITCBEVBFXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-6-7-8-15-32-19-11-9-18(10-12-19)24(29)28(14-13-27(2)3)25-26-20-16-21(30-4)22(31-5)17-23(20)33-25/h9-12,16-17H,6-8,13-15H2,1-5H3.
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide has a molecular weight of 471.62 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide is sourced from PubChem (CID 41344229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).