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

C25H33N3O2S — CID 43963724

IUPAC4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(CC)cc3s2)cc1
InChIInChI=1S/C25H33N3O2S/c1-5-7-17-30-21-12-10-20(11-13-21)24(29)28(16-8-15-27(3)4)25-26-22-14-9-19(6-2)18-23(22)31-25/h9-14,18H,5-8,15-17H2,1-4H3
InChIKeyBKGOYFWJMJWWBN-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.64
Rot. Bonds11

About 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963724) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID43963724
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(CC)cc3s2)cc1
InChIInChI=1S/C25H33N3O2S/c1-5-7-17-30-21-12-10-20(11-13-21)24(29)28(16-8-15-27(3)4)25-26-22-14-9-19(6-2)18-23(22)31-25/h9-14,18H,5-8,15-17H2,1-4H3
InChIKeyBKGOYFWJMJWWBN-UHFFFAOYSA-N
XLogP5.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.64
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-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
3-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43958687
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489892
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 7512223
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
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
methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7208109
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide
CID 41344229
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799048

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 43963724) is 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(CC)cc3s2)cc1.
What is the InChIKey of 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BKGOYFWJMJWWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-5-7-17-30-21-12-10-20(11-13-21)24(29)28(16-8-15-27(3)4)25-26-22-14-9-19(6-2)18-23(22)31-25/h9-14,18H,5-8,15-17H2,1-4H3.
What are the key properties of 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 439.63 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43963724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).