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

C24H31N3O2S — CID 16896513

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C24H31N3O2S/c1-5-6-7-16-29-20-11-9-19(10-12-20)23(28)27(15-14-26(3)4)24-25-21-13-8-18(2)17-22(21)30-24/h8-13,17H,5-7,14-16H2,1-4H3
InChIKeyXQANAXUADWZKSU-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.38
Rot. Bonds10

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

N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (PubChem CID 16896513) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
PubChem CID16896513
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C24H31N3O2S/c1-5-6-7-16-29-20-11-9-19(10-12-20)23(28)27(15-14-26(3)4)24-25-21-13-8-18(2)17-22(21)30-24/h8-13,17H,5-7,14-16H2,1-4H3
InChIKeyXQANAXUADWZKSU-UHFFFAOYSA-N
XLogP5.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.38
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-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899
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)-4-pentoxybenzamide
CID 43963556
N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923336
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide
CID 41344229
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43959093
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
[4-[butyl-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 39910810
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (CID 16896513) is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The InChIKey is XQANAXUADWZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-5-6-7-16-29-20-11-9-19(10-12-20)23(28)27(15-14-26(3)4)24-25-21-13-8-18(2)17-22(21)30-24/h8-13,17H,5-7,14-16H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide has a molecular weight of 425.60 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is sourced from PubChem (CID 16896513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).