3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

C24H31N3O2S — CID 43958687

IUPAC3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3ccc(CC)cc3s2)c1
InChIInChI=1S/C24H31N3O2S/c1-5-7-15-29-20-10-8-9-19(17-20)23(28)27(14-13-26(3)4)24-25-21-12-11-18(6-2)16-22(21)30-24/h8-12,16-17H,5-7,13-15H2,1-4H3
InChIKeyNVVOPAVNGOWJOX-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.25
Rot. Bonds10

About 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43958687) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID43958687
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3ccc(CC)cc3s2)c1
InChIInChI=1S/C24H31N3O2S/c1-5-7-15-29-20-10-8-9-19(17-20)23(28)27(14-13-26(3)4)24-25-21-12-11-18(6-2)16-22(21)30-24/h8-12,16-17H,5-7,13-15H2,1-4H3
InChIKeyNVVOPAVNGOWJOX-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
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

4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44923434
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963629
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963555
3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924072
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 43963591
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
CID 41344130
3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44894524
3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925036
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
CID 44929511
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 43958687) is 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3ccc(CC)cc3s2)c1.
What is the InChIKey of 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is NVVOPAVNGOWJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-5-7-15-29-20-10-8-9-19(17-20)23(28)27(14-13-26(3)4)24-25-21-12-11-18(6-2)16-22(21)30-24/h8-12,16-17H,5-7,13-15H2,1-4H3.
What are the key properties of 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 425.60 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43958687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).