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

C24H31ClFN3O2S — CID 44930439

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
SMILESCCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1.Cl
InChIInChI=1S/C24H30FN3O2S.ClH/c1-4-5-6-17-30-19-13-11-18(12-14-19)23(29)28(16-8-15-27(2)3)24-26-22-20(25)9-7-10-21(22)31-24;/h7,9-14H,4-6,8,15-17H2,1-3H3;1H
InChIKeyIJAVCENVDFLZQW-UHFFFAOYSA-N
MW480.05 g/mol
LogP6.02
Rot. Bonds11

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

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride (PubChem CID 44930439) has the molecular formula C24H31ClFN3O2S and a molecular weight of 480.05 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
PubChem CID44930439
Molecular FormulaC24H31ClFN3O2S
Molecular Weight480.05 g/mol
Exact Mass479.18
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
SMILESCCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1.Cl
InChIInChI=1S/C24H30FN3O2S.ClH/c1-4-5-6-17-30-19-13-11-18(12-14-19)23(29)28(16-8-15-27(2)3)24-26-22-20(25)9-7-10-21(22)31-24;/h7,9-14H,4-6,8,15-17H2,1-3H3;1H
InChIKeyIJAVCENVDFLZQW-UHFFFAOYSA-N
XLogP6.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43959806
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44931498
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 16808808
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-pentoxybenzamide
CID 29137716
4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462535
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethoxybenzamide
CID 7208911
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;dihydrochloride
CID 56684306
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16896552
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride (CID 44930439) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride is CCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride?
The InChIKey is IJAVCENVDFLZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2S.ClH/c1-4-5-6-17-30-19-13-11-18(12-14-19)23(29)28(16-8-15-27(2)3)24-26-22-20(25)9-7-10-21(22)31-24;/h7,9-14H,4-6,8,15-17H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride has a molecular weight of 480.05 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride is sourced from PubChem (CID 44930439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).