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

C24H32ClN3O2S — CID 44929513

IUPACN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
SMILESCCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-4-5-8-18-29-20-14-12-19(13-15-20)23(28)27(17-9-16-26(2)3)24-25-21-10-6-7-11-22(21)30-24;/h6-7,10-15H,4-5,8-9,16-18H2,1-3H3;1H
InChIKeySKFLQVVTUBUKEA-UHFFFAOYSA-N
MW462.06 g/mol
LogP5.89
Rot. Bonds11

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

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride (PubChem CID 44929513) has the molecular formula C24H32ClN3O2S and a molecular weight of 462.06 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
PubChem CID44929513
Molecular FormulaC24H32ClN3O2S
Molecular Weight462.06 g/mol
Exact Mass461.19
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
SMILESCCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-4-5-8-18-29-20-14-12-19(13-15-20)23(28)27(17-9-16-26(2)3)24-25-21-10-6-7-11-22(21)30-24;/h6-7,10-15H,4-5,8-9,16-18H2,1-3H3;1H
InChIKeySKFLQVVTUBUKEA-UHFFFAOYSA-N
XLogP5.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.06
LogP ≤ 55.89
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-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
CID 44929511
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44930439
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide
CID 41344229
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-(1,3-benzothiazol-2-yl)-4-butoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460212
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44931498
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-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride (CID 44929513) is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride is CCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)cc1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride?
The InChIKey is SKFLQVVTUBUKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S.ClH/c1-4-5-8-18-29-20-14-12-19(13-15-20)23(28)27(17-9-16-26(2)3)24-25-21-10-6-7-11-22(21)30-24;/h6-7,10-15H,4-5,8-9,16-18H2,1-3H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride has a molecular weight of 462.06 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride is sourced from PubChem (CID 44929513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).